Detailed information for compound 1613604

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.781 | Formula: C17H16ClN3O
  • H donors: 1 H acceptors: 2 LogP: 4.26 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CNC(=O)c1c(C)nc2n1ccc(c2)C
  • InChi: 1S/C17H16ClN3O/c1-11-7-8-21-15(9-11)20-12(2)16(21)17(22)19-10-13-3-5-14(18)6-4-13/h3-9H,10H2,1-2H3,(H,19,22)
  • InChiKey: RGRDITSFCKXDJR-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.0075 0.0072
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0003 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0003 0.0000070958
Onchocerca volvulus Glucosylceramidase homolog 0.0333 0.2401 0.4754
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0075 0.0144
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0158 0.0307
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0072 0.0137
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0689 0.5047 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0003 0.0000070958
Echinococcus multilocularis lamin 0.0027 0.0129 0.0126
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.0155
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.006 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0129 0.0126
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0003 0.0000035804
Loa Loa (eye worm) hypothetical protein 0.0018 0.006 0.0113
Loa Loa (eye worm) RecQ helicase 0.002 0.0075 0.0144
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0129 0.0249
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0072 0.0137
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0072 0.0137
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Brugia malayi cytochrome P450 0.0011 0.0007 0.0008
Schistosoma mansoni hypothetical protein 0.0163 0.1137 0.1134
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0104 0.0194
Schistosoma mansoni lamin 0.0027 0.0129 0.0126
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0104 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0104 1
Echinococcus multilocularis 0.0011 0.0007 0.0004
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0052 0.4683
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.006 0.5422
Onchocerca volvulus 0.0027 0.0129 0.0249
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0003 0.0000035804
Loa Loa (eye worm) hypothetical protein 0.0098 0.0655 0.1293
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0158 0.0155
Echinococcus multilocularis lamin dm0 0.0027 0.0129 0.0126
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0291 0.0572
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0003 0.0000070958
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0052 0.4683
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Onchocerca volvulus 0.0024 0.0104 0.0201
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0072 0.0137
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.0075 0.0072
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.0155
Loa Loa (eye worm) hypothetical protein 0.0018 0.006 0.0113
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0621 0.4541 0.454
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0003 0.0000070958
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0104 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0104 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0689 0.5047 1
Loa Loa (eye worm) cytochrome P450 0.0011 0.0007 0.0008
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0655 0.1293
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0104 0.0201
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0003 0.0000070958
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.0075 0.0072
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0689 0.5047 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0003 0.0000035804
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.0075 0.5
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0104 0.0194
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.0155
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0104 1
Onchocerca volvulus 0.0027 0.0129 0.0249
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0.0007 0.0008
Loa Loa (eye worm) hypothetical protein 0.0018 0.006 0.0113
Trichomonas vaginalis glucosylceramidase, putative 0.0351 0.2534 0.6789
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0052 0.4683
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0075 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0075 0.0144
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.006 0.5422
Schistosoma mansoni hypothetical protein 0.0163 0.1137 0.1134
Brugia malayi Cytochrome P450 family protein 0.0019 0.0072 0.0137
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0689 0.5047 0.5046
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0104 0.0201
Brugia malayi Bloom's syndrome protein homolog 0.002 0.0075 0.0144
Loa Loa (eye worm) hypothetical protein 0.0013 0.0025 0.0043
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0075 0.0144
Schistosoma mansoni thyroid hormone receptor 0.001 0.0003 0.0000035804
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0003 0.0381
Entamoeba histolytica recQ family DNA helicase 0.001 0.0003 0.0275
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.00000000012084
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0052 0.4683
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0158 0.0307
Echinococcus multilocularis musashi 0.0027 0.0129 0.0126
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0003 0.0000035804
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0075 0.0144
Loa Loa (eye worm) hypothetical protein 0.0018 0.006 0.0113
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0003 0.0000035804
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0158 0.0155
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0003 0.0000035804
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0104 0.0201
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0003 0.0000070958
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0104 0.0201
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0689 0.5047 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0689 0.5047 0.5046
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0104 1
Trichomonas vaginalis glucosylceramidase, putative 0.0351 0.2534 0.6789
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0075 0.0136
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0104 1
Echinococcus multilocularis bloom syndrome protein 0.002 0.0075 0.0072
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0621 0.4541 0.454
Schistosoma mansoni hypothetical protein 0.0011 0.0007 0.0004
Brugia malayi Cytochrome P450 family protein 0.0019 0.0072 0.0137
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0075 0.0136
Loa Loa (eye worm) hypothetical protein 0.0689 0.5047 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0104 0.0201
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0075 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0035 0.0064
Echinococcus granulosus lysosomal protective protein 0.0689 0.5047 0.5046
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0689 0.5047 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0689 0.5047 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0011 0.0007 0.0008
Loa Loa (eye worm) hypothetical protein 0.0031 0.0158 0.0307
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0689 0.5047 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0104 0.0194
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0507 0.3697 0.7323
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0068 0.0434 0.0431
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.0155
Schistosoma mansoni cytochrome P450 0.0011 0.0007 0.0004
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0104 1
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0003 0.0000035804
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0104 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0158 0.0155
Echinococcus granulosus geminin 0.0163 0.1137 0.1134
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0689 0.5047 1
Schistosoma mansoni hypothetical protein 0.0067 0.0425 0.0422
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0104 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0011 0.0007 0.0008
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.3697 1
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0072 0.013
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0003 0.0000035804
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0689 0.5047 1
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Brugia malayi Cytochrome P450 family protein 0.0049 0.0291 0.0572
Schistosoma mansoni lamin 0.0027 0.0129 0.0126
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0072 0.6692
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0021 0.0036
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.3697 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0003 0.0000070958
Schistosoma mansoni DNA helicase recq5 0.002 0.0075 0.0073
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.0075 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0003 0.0000035804
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Loa Loa (eye worm) hypothetical protein 0.0024 0.0104 0.0201
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0003 0.0481
Schistosoma mansoni thyroid hormone receptor 0.001 0.0003 0.0000035804
Echinococcus granulosus GPCR family 2 0.0031 0.0158 0.0155
Toxoplasma gondii cytochrome p450 superfamily protein 0.0011 0.0007 0.089
Brugia malayi Cytochrome P450 family protein 0.0011 0.0007 0.0008
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0003 0.0000070958
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.3697 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0158 0.0155
Echinococcus granulosus lamin dm0 0.0027 0.0129 0.0126
Echinococcus multilocularis GPCR, family 2 0.0031 0.0158 0.0155
Entamoeba histolytica recQ family helicase, putative 0.002 0.0075 0.722
Echinococcus granulosus lamin 0.0027 0.0129 0.0126
Loa Loa (eye worm) hypothetical protein 0.0013 0.0021 0.0036
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.006 0.5
Schistosoma mansoni nuclear hormone receptor 0.001 0.0003 0.0000035804
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0072 0.0137
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.0075 0.0072
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0689 0.5047 1
Echinococcus multilocularis geminin 0.0163 0.1137 0.1134
Echinococcus granulosus intermediate filament protein 0.0027 0.0129 0.0126
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0655 0.1293
Loa Loa (eye worm) hypothetical protein 0.0018 0.006 0.0113
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.3697 1
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.3697 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0158 0.0307
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0025 0.0022
Echinococcus multilocularis lysosomal protective protein 0.0689 0.5047 0.5046
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0425 0.0837
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0129 0.0249
Trichomonas vaginalis glucosylceramidase, putative 0.0507 0.3697 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0425 0.0837
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.0007 0.0004
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0035 0.0064
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0507 0.3697 0.7323
Loa Loa (eye worm) hypothetical protein 0.0027 0.0125 0.0242
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0104 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0129 0.0249
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0655 0.1293
Schistosoma mansoni coup transcription factor 0.001 0.0003 0.0000035804
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0075 1
Mycobacterium ulcerans hypothetical protein 0.0024 0.0104 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0075 0.0144
Trichomonas vaginalis glucosylceramidase, putative 0.0333 0.2401 0.6421
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0104 1
Echinococcus granulosus bloom syndrome protein 0.002 0.0075 0.0072
Loa Loa (eye worm) hypothetical protein 0.001 0.0003 0.0000070958
Leishmania major cytochrome p450-like protein 0.0019 0.0072 0.013
Brugia malayi intermediate filament protein 0.0027 0.0129 0.0249
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0129 0.0249
Schistosoma mansoni DNA helicase recq1 0.002 0.0075 0.0073
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0025 0.0022

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 128 uM Antimicrobial activity against Escherichia coli ChEMBL. 21691438
MIC (functional) > 128 uM Antifungal activity against Candida albicans ChEMBL. 21691438
MIC90 (functional) = 0.5 uM Antituberculosis activity against Mycobacterium tuberculosis H37Rv ATCC 27294 in GAS medium after 1 week by microplate alamar blue assay ChEMBL. 21691438
MIC90 (functional) = 0.51 uM Antituberculosis activity against Mycobacterium tuberculosis H37Rv ATCC 27294 in GAST medium after 1 week by microplate alamar blue assay ChEMBL. 21691438
MIC90 (functional) = 1.94 uM Antituberculosis activity against Mycobacterium tuberculosis H37Rv ATCC 27294 in 7H12 medium after 1 week by microplate alamar blue assay ChEMBL. 21691438
MIC90 (functional) = 28 uM Antitubercular activity against non-replicating Mycobacterium tuberculosis H37Rv expressing vibrio harveyii luciferase gene incubated 10 days under anaerobic condition measured after 28 hrs of recovery in aerobic condition by luciferase based low oxygen recovery assay ChEMBL. 21691438

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

No literature references available for this target.

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