Detailed information for compound 256228

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.589 | Formula: C26H35N5O
  • H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)N1CCC(CC1)CNCc1cccc(n1)n1cccn1
  • InChi: 1S/C26H35N5O/c32-25(26-14-20-11-21(15-26)13-22(12-20)16-26)30-9-5-19(6-10-30)17-27-18-23-3-1-4-24(29-23)31-8-2-7-28-31/h1-4,7-8,19-22,27H,5-6,9-18H2/t20-,21+,22-,26?
  • InChiKey: YMUPRZJYALSPGS-DJICYOIISA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma japonicum Octopamine receptor, putative 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein 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
Schistosoma mansoni biogenic amine (5HT) 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
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
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 %
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
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0 0.5
Loa Loa (eye worm) norepinephrine transporter 0.0091 0.0408 0.2418
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0093 0.0721
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.059 0.762
Loa Loa (eye worm) hypothetical protein 0.0091 0.0408 0.2418
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.0266 0.3183
Echinococcus multilocularis dna polymerase kappa 0.0042 0.011 0.0967
Echinococcus multilocularis L aminoadipate semialdehyde 0.0086 0.0373 0.4596
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0536 0.3109 0.5315
Onchocerca volvulus 0.0091 0.0408 0.2844
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.011 0.4148
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Echinococcus multilocularis serotonin receptor 0.015 0.0764 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0212 0.2373
Schistosoma mansoni lipoxygenase 0.0085 0.0369 0.216
Brugia malayi glutaminase DH11.1 0.0281 0.156 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.0266 1
Trichomonas vaginalis glutaminase, putative 0.0281 0.156 0.3241
Mycobacterium ulcerans glutaminase 0.0281 0.156 0.1809
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0212 0.113
Echinococcus granulosus biogenic amine 5HT receptor 0.015 0.0764 1
Schistosoma mansoni lipoxygenase 0.0121 0.059 0.3617
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0266 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0536 0.3109 0.5315
Loa Loa (eye worm) hypothetical protein 0.015 0.0764 0.4761
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0266 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.0266 0.3119
Schistosoma mansoni sodium/chloride dependent transporter 0.0091 0.0408 0.2418
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.0454 0.261 0.4462
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0988 0.585 1
Treponema pallidum fructose-bisphosphate aldolase 0.0301 0.1678 0.1678
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.1678 1
Brugia malayi polk-prov protein 0.0032 0.0048 0.0051
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0214 0.1153 0.7321
Echinococcus granulosus L aminoadipate semialdehyde 0.0086 0.0373 0.4647
Echinococcus granulosus dna polymerase kappa 0.0042 0.011 0.1052
Loa Loa (eye worm) hypothetical protein 0.0032 0.0048 0.0051
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.1672 1 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0091 0.0408 0.2418
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0988 0.585 1
Loa Loa (eye worm) glutaminase 0.0281 0.156 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.059 0.7598
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0212 0.0246
Giardia lamblia Fructose-bisphosphate aldolase 0.0301 0.1678 0.5
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0086 0.0373 0.2188
Trypanosoma brucei DNA polymerase IV, putative 0.0042 0.011 0.4148
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0188 0.0971
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Onchocerca volvulus 0.0086 0.0373 0.2574
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0147 0.0745 0.1274
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0988 0.585 0.6784
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0048 0.1806
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Brugia malayi Pre-SET motif family protein 0.0214 0.1153 0.7321
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1445 0.8624 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.0266 0.1485
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0307 0.1717 0.2935
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.0266 0.1485
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Loa Loa (eye worm) hypothetical protein 0.0091 0.0408 0.2418
Treponema pallidum sodium- and chloride- dependent transporter 0.0091 0.0408 0.0408
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0212 0.113
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0093 0.0808
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.004 0.0094
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0048 0.1806
Loa Loa (eye worm) hypothetical protein 0.0091 0.0408 0.2418
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0243 0.1328 0.227
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0147 0.0745 0.1274
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0536 0.3109 0.3606
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.0266 1
Echinococcus multilocularis serotonin transporter 0.0091 0.0408 0.5078
Loa Loa (eye worm) hypothetical protein 0.0086 0.0373 0.2188
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.0266 0.1585
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0307 0.1717 0.1991
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Loa Loa (eye worm) solute carrier family 6 member 4 0.0091 0.0408 0.2418
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0212 0.2445
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0301 0.1678 1
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.0454 0.261 0.4462
Schistosoma mansoni biogenic amine (5HT) receptor 0.015 0.0764 0.4761
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0779 0.4583 0.7835
Trichomonas vaginalis conserved hypothetical protein 0.0779 0.4583 1
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0307 0.1717 0.2935
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0212 0.7972
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0147 0.0745 0.0864
Trypanosoma brucei DNA polymerase IV, putative 0.0035 0.0069 0.26
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0086 0.0373 0.2188
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Treponema pallidum penicillin-binding protein (pbp-3) 0.1445 0.8624 0.8624
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0212 0.0363
Trichomonas vaginalis set domain proteins, putative 0.0244 0.1332 0.2732
Plasmodium vivax SET domain protein, putative 0.0031 0.004 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Echinococcus multilocularis serotonin receptor 0.015 0.0764 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.011 0.0128
Loa Loa (eye worm) glutaminase 2 0.0281 0.156 1
Echinococcus granulosus serotonin transporter 0.0091 0.0408 0.5124
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0091 0.0408 0.2418
Treponema pallidum penicillin-binding protein (pbp-1) 0.1672 1 1
Loa Loa (eye worm) hypothetical protein 0.015 0.0764 0.4761
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0212 0.0246
Trypanosoma brucei unspecified product 0.0035 0.0069 0.26
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0779 0.4583 0.5315
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.0266 0.1485
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0301 0.1678 0.3505
Treponema pallidum penicillin-binding protein (pbp-2) 0.0779 0.4583 0.4583
Mycobacterium ulcerans DNA polymerase IV 0.0042 0.011 0.0128
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.004 1
Loa Loa (eye worm) serotonin transporter b 0.0091 0.0408 0.2418
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148
Onchocerca volvulus 0.0244 0.1332 1
Schistosoma mansoni glutaminase 0.0281 0.156 1
Chlamydia trachomatis transglycolase/transpeptidase 0.0761 0.4473 0.4473
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.011 0.4148

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.88 Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]-8-OH-DPAT radioligand ChEMBL. 9836623
Log Ki (binding) = 7.88 Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]-8-OH-DPAT radioligand ChEMBL. 9836623

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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.