Detailed information for compound 83425

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.861 | Formula: C21H22ClF2N2O2-
  • H donors: 1 H acceptors: 2 LogP: 2.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCN1CCC2C(C1)c1cc(F)ccc1N2c1ccc(cc1)F.[Cl-]
  • InChi: 1S/C21H22F2N2O2.ClH/c22-14-3-6-16(7-4-14)25-19-8-5-15(23)12-17(19)18-13-24(11-9-20(18)25)10-1-2-21(26)27;/h3-8,12,18,20H,1-2,9-11,13H2,(H,26,27);1H/p-1
  • InChiKey: FQTGVRGWJICARG-UHFFFAOYSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0488 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0458 0.0458
Brugia malayi Intermediate filament tail domain containing protein 0.0054 0.1015 0.146
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0026 0.0206 0.0206
Brugia malayi intermediate filament protein 0.0054 0.1015 0.146
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0848 0.1354
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0486 0.5
Schistosoma mansoni survival motor neuron protein 0.0047 0.0803 0.0803
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2023 0.2023
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0488 0.0488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2023 0.2023
Loa Loa (eye worm) hypothetical protein 0.0054 0.1015 0.1629
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0289 0.0236
Brugia malayi hypothetical protein 0.0035 0.0459 0.0523
Loa Loa (eye worm) inositol-1 0.0036 0.0486 0.0755
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2023 0.2023
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0488 0.0488
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0488 0.057
Mycobacterium ulcerans hypothetical protein 0.0177 0.4536 1
Brugia malayi Bromodomain containing protein 0.0073 0.1553 0.2368
Schistosoma mansoni lamin 0.0054 0.1015 0.1015
Schistosoma mansoni inositol monophosphatase 0.0036 0.0486 0.0486
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0054 0.1015 0.1629
Loa Loa (eye worm) hypothetical protein 0.0025 0.0177 0.0244
Brugia malayi Bromodomain containing protein 0.0037 0.0525 0.0633
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1124 0.1124
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0149 0.3729 0.8059
Mycobacterium tuberculosis Conserved hypothetical protein 0.0177 0.4536 1
Schistosoma mansoni hypothetical protein 0.0033 0.0406 0.0406
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0488 0.0488
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0488 0.0002
Loa Loa (eye worm) intermediate filament protein 0.0054 0.1015 0.1629
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0646 0.102
Brugia malayi hypothetical protein 0.0231 0.6076 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0488 0.0488
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0289 0.0429
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0488 1
Schistosoma mansoni lamin 0.0054 0.1015 0.1015
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0083 0.0083
Schistosoma mansoni hypothetical protein 0.0367 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0177 0.4536 0.5261
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0488 0.0002
Echinococcus granulosus intermediate filament protein 0.0054 0.1015 0.1015
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.2023 0.3297
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0488 0.0488
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0459 0.0459
Mycobacterium leprae conserved hypothetical protein 0.0177 0.4536 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0486 0.0035
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0486 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0083 0.0083
Echinococcus multilocularis musashi 0.0054 0.1015 0.1015
Giardia lamblia Fructose-bisphosphate aldolase 0.0305 0.8207 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2023 0.2023
Loa Loa (eye worm) hypothetical protein 0.0036 0.0488 0.0757
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0305 0.8207 1
Schistosoma mansoni hypothetical protein 0.0035 0.0459 0.0459
Onchocerca volvulus 0.0054 0.1015 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0488 0.0036
Loa Loa (eye worm) hypothetical protein 0.004 0.0593 0.0931
Loa Loa (eye worm) hypothetical protein 0.0053 0.0986 0.1582
Loa Loa (eye worm) hypothetical protein 0.0026 0.0206 0.0292
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0848 0.1179
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0083 0.0083
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Echinococcus multilocularis lamin 0.0054 0.1015 0.1015
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1124 0.1124
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0486 0.0486
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.6076 0.6076
Mycobacterium tuberculosis Conserved protein 0.0177 0.4536 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0037 0.0527 0.0822
Schistosoma mansoni hypothetical protein 0.0047 0.0803 0.0803
Brugia malayi Inositol-1 0.0036 0.0486 0.0568
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0848 0.1179
Loa Loa (eye worm) hypothetical protein 0.0231 0.6076 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0149 0.3729 0.8007
Echinococcus granulosus lamin dm0 0.0054 0.1015 0.1015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.2023 0.2023
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0458 0.0458
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0488 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0486 0.0486
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0026 0.0206 0.0206
Echinococcus multilocularis lamin dm0 0.0054 0.1015 0.1015
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0486 0.0486
Schistosoma mansoni hypothetical protein 0.0367 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0305 0.8207 1
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.6076 0.6076
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0406 0.0623
Onchocerca volvulus 0.0054 0.1015 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0488 0.0002
Schistosoma mansoni bromodomain containing protein 0.0062 0.1224 0.1224
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0459 0.0459
Echinococcus granulosus lamin 0.0054 0.1015 0.1015
Echinococcus multilocularis geminin 0.0367 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.2023 0.2023
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0803 0.1102
Schistosoma mansoni intermediate filament proteins 0.0054 0.1015 0.1015
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0488 1
Treponema pallidum fructose-bisphosphate aldolase 0.0305 0.8207 0.5
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0025 0.0177 0.0244
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.2023 0.2023
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0149 0.3729 0.8059
Loa Loa (eye worm) hypothetical protein 0.0049 0.0848 0.1354
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0488 0.0488
Mycobacterium ulcerans hypothetical protein 0.0177 0.4536 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Schistosoma mansoni hypothetical protein 0.002 0.003 0.003
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0305 0.8207 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0459 0.0459
Loa Loa (eye worm) hypothetical protein 0.0069 0.1433 0.2321
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0406 0.0433
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.2023 0.3161

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.36 mg kg-1 Compound was tested for the antagonistic activity against amphetamine-induced stereotypy in rat. ChEMBL. 3941416
IC50 (binding) = 140 nM Inhibition of [3H]-spiroperidol (0.5 nM) binding to dopamine receptor from rat striatal membrane. ChEMBL. 3941416

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

Bibliographic References

1 literature reference was collected for this gene.

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