Detailed information for compound 226072

Basic information

Technical information
  • TDR Targets ID: 226072
  • Name: 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-[3-(2, 3-dihydro-1H-inden-1-yl)propyl]piperazine
  • MW: 378.507 | Formula: C24H30N2O2
  • H donors: 0 H acceptors: 0 LogP: 4.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C(CC1CCc2c1cccc2)CN1CCN(CC1)c1cccc2c1OCCO2
  • InChi: 1S/C24H30N2O2/c1-2-7-21-19(5-1)10-11-20(21)6-4-12-25-13-15-26(16-14-25)22-8-3-9-23-24(22)28-18-17-27-23/h1-3,5,7-9,20H,4,6,10-18H2
  • InChiKey: IIVTVAYAEPTDFC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-(3-indan-1-ylpropyl)piperazine
  • 1-(2,3-dihydro-1,4-benzodioxin-8-yl)-4-[3-(1-indanyl)propyl]piperazine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1b (5-HT1b) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin/octopamine receptor family protein 7 Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_141128 All targets in OG5_141128
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Get druggable targets OG5_141128 All targets in OG5_141128
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04165 Oamb gene product from transcript, putative Get druggable targets OG5_141128 All targets in OG5_141128
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Onchocerca volvulus Serotonin 1b (5-HT1b) receptor   386 aa 354 aa 20.1 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus multilocularis dro:myosuppressin receptor Serotonin 1b (5-HT1b) receptor   386 aa 349 aa 18.6 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Schistosoma mansoni biogenic amine (5HT) receptor Serotonin 1b (5-HT1b) receptor   386 aa 344 aa 33.4 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Echinococcus granulosus dro:myosuppressin receptor Serotonin 1b (5-HT1b) receptor   386 aa 349 aa 18.6 %
Onchocerca volvulus Serotonin 1b (5-HT1b) receptor   386 aa 363 aa 34.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Onchocerca volvulus Forkhead box protein biniou homolog Serotonin 1b (5-HT1b) receptor   386 aa 333 aa 21.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus granulosus neuropeptide receptor Serotonin 1b (5-HT1b) receptor   386 aa 331 aa 21.8 %
Echinococcus multilocularis neuropeptide receptor Serotonin 1b (5-HT1b) receptor   386 aa 331 aa 21.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 1b (5-HT1b) receptor   386 aa 332 aa 21.7 %
Onchocerca volvulus 26S proteasome non-ATPase regulatory subunit 1 homolog Serotonin 1b (5-HT1b) receptor   386 aa 371 aa 26.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Serotonin 1b (5-HT1b) receptor   386 aa 355 aa 24.2 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Serotonin 1b (5-HT1b) receptor   386 aa 333 aa 21.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma mansoni dro/myosuppressin receptor Serotonin 1b (5-HT1b) receptor   386 aa 334 aa 24.0 %
Onchocerca volvulus Phospholipase d-related homolog Serotonin 1b (5-HT1b) receptor   386 aa 350 aa 18.6 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Serotonin 1b (5-HT1b) receptor   386 aa 331 aa 30.8 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Serotonin 1b (5-HT1b) receptor   386 aa 355 aa 24.2 %
Brugia malayi GnHR receptor homolog Serotonin 1b (5-HT1b) receptor   386 aa 335 aa 21.8 %
Echinococcus multilocularis serotonin receptor Serotonin 1b (5-HT1b) receptor   386 aa 393 aa 32.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Brugia malayi sulfakinin receptor protein Serotonin 1b (5-HT1b) receptor   386 aa 344 aa 23.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Serotonin 1b (5-HT1b) receptor   386 aa 359 aa 22.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1b (5-HT1b) receptor   386 aa 310 aa 21.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0226 0.0226
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0061 0.0061
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0226 0.0214
Schistosoma mansoni hypothetical protein 0.017 0.3915 0.3915
Loa Loa (eye worm) hypothetical protein 0.0036 0.0513 0.0569
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0226 0.0214
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0553 0.0541
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0513 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0089 0.001
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0553 0.0541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0878 0.0982
Brugia malayi Bromodomain containing protein 0.0038 0.0584 0.0649
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.1159 0.1159
Treponema pallidum fructose-bisphosphate aldolase 0.0288 0.693 0.7488
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.5371 0.9866
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0045 0.0045
Echinococcus granulosus methyl CpG binding domain protein 2 0.0017 0.0045 0.0033
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0021 0.0153 0.0141
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.0061 0.0049
Loa Loa (eye worm) hypothetical protein 0.0036 0.0513 0.0569
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.3187 0.5791
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0089 0.1737
Onchocerca volvulus 0.0036 0.0513 1
Echinococcus granulosus sodium channel protein 0.015 0.3409 0.3401
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0513 0.0513
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0341 0.0373
Brugia malayi CXXC zinc finger family protein 0.0029 0.0341 0.0373
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0082 0.1691 0.239
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0089 0.0261
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0379 0.9225 1
Treponema pallidum penicillin-binding protein (pbp-3) 0.0295 0.7103 0.7677
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Entamoeba histolytica hypothetical protein 0.0037 0.0553 0.0677
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0524 0.0513
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0513 0.0614
Echinococcus granulosus biogenic amine 5HT receptor 0.0153 0.349 0.3482
Echinococcus multilocularis geminin 0.017 0.3915 0.3908
Echinococcus multilocularis dnaJ subfamily B 0.0409 1 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0089 0.0087
Schistosoma mansoni cpg binding protein 0.0029 0.0341 0.0341
Echinococcus multilocularis serotonin receptor 0.0153 0.349 0.3482
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0021 0.0153 0.2982
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0513 0.0804
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.015 0.3409 0.3401
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0477 0.0528
Loa Loa (eye worm) hypothetical protein 0.0041 0.0646 0.072
Loa Loa (eye worm) hypothetical protein 0.0153 0.349 0.3947
Schistosoma mansoni biogenic amine (5HT) receptor 0.0153 0.349 0.349
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0106 0.2292 0.3148
Mycobacterium ulcerans hypothetical protein 0.0036 0.0513 0.0614
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0513 0.0569
Brugia malayi beta-lactamase family protein 0.0036 0.0513 0.0569
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0773 0.0762
Schistosoma mansoni hypothetical protein 0.017 0.3915 0.3915
Entamoeba histolytica hypothetical protein 0.0037 0.0553 0.0677
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0773 0.0864
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0513 0.0804
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.1169 0.1159
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0089 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0773 0.0773
Loa Loa (eye worm) hypothetical protein 0.005 0.0878 0.0982
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0773 0.0762
Loa Loa (eye worm) hypothetical protein 0.0018 0.0061 0.0055
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0513 0.0569
Schistosoma mansoni cpg binding protein 0.0032 0.0431 0.0431
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0878 0.0982
Treponema pallidum penicillin-binding protein (pbp-1) 0.0379 0.9225 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Schistosoma mansoni cpg binding protein 0.0032 0.0431 0.0431
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0019 0.0082 0.0241
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0021 0.0153 0.2982
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.0061 0.0049
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0017 0.0045 0.0033
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0149 0.3404 0.5864
Loa Loa (eye worm) hypothetical protein 0.0044 0.0736 0.0822
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0021 0.0153 0.0153
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.693 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0773 0.0864
Echinococcus granulosus geminin 0.017 0.3915 0.3908
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0135 0.014
Brugia malayi PHD-finger family protein 0.0027 0.0286 0.0311
Loa Loa (eye worm) hypothetical protein 0.0036 0.0513 0.0569
Onchocerca volvulus 0.0036 0.0513 1
Onchocerca volvulus 0.0036 0.0513 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0773 0.0762
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0019 0.0082 0.007
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0513 0.0513
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0513 0.0502
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0082 0.1691 0.3002
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0363 0.8823 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0089 0.1737
Loa Loa (eye worm) hypothetical protein 0.0153 0.349 0.3947
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0021 0.0153 0.0093
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0019 0.0082 0.007
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.015 0.3409 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0513 0.0804
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0106 0.2292 0.4122
Schistosoma mansoni hypothetical protein 0.0037 0.0553 0.0553
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.0061 0.0061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0773 0.0773
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.3187 0.4422
Mycobacterium tuberculosis Conserved protein 0.0036 0.0513 0.0804
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.023 0.5443 0.7636
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0021 0.0135 0.0135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0773 0.0773
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0513 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0089 0.0013
Leishmania major hypothetical protein, conserved 0.0036 0.0513 0.1505
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0089 0.1737
Loa Loa (eye worm) hypothetical protein 0.0036 0.0513 0.0569
Mycobacterium ulcerans beta-lactamase 0.0036 0.0513 0.0614
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0773 0.0762
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0513 0.062
Loa Loa (eye worm) beta-lactamase 0.0036 0.0513 0.0569
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0021 0.0153 0.016
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0021 0.0153 0.0449
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0553 0.0553
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0019 0.0082 0.0082
Toxoplasma gondii ABC1 family protein 0.0036 0.0513 0.4396
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0513 1
Loa Loa (eye worm) hypothetical protein 0.0363 0.8823 1
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0295 0.7103 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0089 0.5
Schistosoma mansoni ap endonuclease 0.0019 0.0089 0.0089
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0513 0.062
Trichomonas vaginalis conserved hypothetical protein 0.0149 0.3404 0.4846
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0878 0.0982
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0064 0.1241 0.1477
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0021 0.0153 0.2982
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0089 0.0077
Loa Loa (eye worm) hypothetical protein 0.0036 0.0513 0.0569
Echinococcus multilocularis serotonin receptor 0.0153 0.349 0.3482
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.1169 0.1159
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0089 0.0077
Mycobacterium tuberculosis Conserved protein 0.0036 0.0513 0.0804
Giardia lamblia Fructose-bisphosphate aldolase 0.0288 0.693 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0363 0.8823 0.8823
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0513 0.0804
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0021 0.0153 0.016
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0017 0.005 0.0043
Mycobacterium tuberculosis Conserved protein 0.0036 0.0513 0.0804
Schistosoma mansoni bromodomain containing protein 0.0065 0.126 0.126
Echinococcus granulosus cpg binding protein 0.0032 0.0431 0.0419
Brugia malayi Bromodomain containing protein 0.0077 0.1558 0.1754
Trichomonas vaginalis esterase, putative 0.0036 0.0513 0.062
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0513 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0513 0.0804
Treponema pallidum penicillin-binding protein (pbp-2) 0.0149 0.3404 0.3629
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0513 0.062
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.023 0.5443 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.023 0.5443 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0513 0.0569
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0044 0.0724 0.1197
Loa Loa (eye worm) hypothetical protein 0.0038 0.0586 0.0651
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.3187 0.5423
Echinococcus multilocularis cpg binding protein 0.0032 0.0431 0.0419
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Brugia malayi hypothetical protein 0.0037 0.0553 0.0613
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0288 0.693 1
Echinococcus multilocularis sodium channel protein 0.015 0.3409 0.3401
Schistosoma mansoni ap endonuclease 0.0019 0.0089 0.0089
Loa Loa (eye worm) hypothetical protein 0.0071 0.1408 0.1584
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0513 0.062
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0513 0.0614
Loa Loa (eye worm) bromodomain containing protein 0.0018 0.006 0.0055
Entamoeba histolytica hypothetical protein 0.0037 0.0553 0.0677
Mycobacterium ulcerans lipase LipD 0.0036 0.0513 0.0614
Loa Loa (eye worm) hypothetical protein 0.0363 0.8823 1
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0106 0.2292 0.3608
Schistosoma mansoni hypothetical protein 0.0016 0.0012 0.0012
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0513 0.0804
Chlamydia trachomatis transglycolase/transpeptidase 0.0379 0.9225 1
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0149 0.3404 0.4732
Echinococcus multilocularis zinc finger protein 0.0021 0.015 0.0138
Schistosoma mansoni hypothetical protein 0.0034 0.0477 0.0477
Schistosoma mansoni hypothetical protein 0.0409 1 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0064 0.1241 0.2163
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0288 0.693 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0019 0.0082 0.0079
Entamoeba histolytica hypothetical protein 0.0037 0.0553 0.0677
Echinococcus granulosus zinc finger protein 0.0021 0.015 0.0138
Loa Loa (eye worm) hypothetical protein 0.0034 0.0477 0.0528
Schistosoma mansoni zinc finger protein 0.0021 0.015 0.015
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0513 0.0502
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.1053 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0513 0.062
Brugia malayi beta-lactamase family protein 0.0036 0.0513 0.0569
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0021 0.0153 0.0141
Brugia malayi beta-lactamase 0.0036 0.0513 0.0569
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0513 0.0804
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0064 0.1241 0.1651
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0524 0.0513

Activities

Activity type Activity value Assay description Source Reference
ED50 (binding) = 0.23 mg kg-1 Induction of ptosis after subcutaneous administration of the compound at alpha-1 adrenergic receptor in rat ChEMBL. 7562940
ED50 (binding) = 0.23 mg kg-1 Induction of ptosis after subcutaneous administration of the compound at alpha-1 adrenergic receptor in rat ChEMBL. 7562940
ID50 (functional) = 0.29 mg kg-1 Compound after subcutaneous administration was evaluated for antagonist activity against hypothermia induced by 8-hydroxy -DPAT in rat ChEMBL. 7562940
ID50 (binding) > 40 mg kg-1 Inhibitory activity against methyl-phenidate-induced gnawing at dopamine receptor D2 in rat ChEMBL. 7562940
ID50 (binding) > 40 mg kg-1 Inhibitory activity against methyl-phenidate-induced gnawing at dopamine receptor D2 in rat ChEMBL. 7562940
Ki (binding) = -9.21 Binding affinity at 5-hydroxytryptamine 1A receptor ChEMBL. 7562940
Ki (binding) = 6.69 Binding affinity at 5-hydroxytryptamine 1B receptor ChEMBL. 7562940
Log Ki (binding) = 6.69 Binding affinity at 5-hydroxytryptamine 1B receptor ChEMBL. 7562940
Log Ki (binding) = 9.21 Binding affinity at 5-hydroxytryptamine 1A receptor ChEMBL. 7562940
Max effect (functional) = 81 % Maximum antagonist effect (% effect) expressed relative to 8-hydroxy-DPAT (100%) ChEMBL. 7562940
Max effect (functional) = 100 % Maximum agonist effect (% effect) expressed relative to 8-hydroxy-DPAT (100%) ChEMBL. 7562940
MED (functional) = 0.16 mg kg-1 Minimum effective antagonist dose administered subcutaneously ChEMBL. 7562940
MED (functional) = 10 mg kg-1 Minimum effective agonist dose administered subcutaneously ChEMBL. 7562940
Ratio (functional) = 62.5 Ratio of MED (agonist) to that of MED (antagonist) values. ChEMBL. 7562940

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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