Detailed information for compound 912832

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 425.459 | Formula: C24H15N3O3S
  • H donors: 0 H acceptors: 3 LogP: 3.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C#CCn1/c(=N/C(=O)CN2C(=O)c3c(C2=O)cccc3)/sc2c1ccc1c2cccc1
  • InChi: 1S/C24H15N3O3S/c1-2-13-26-19-12-11-15-7-3-4-8-16(15)21(19)31-24(26)25-20(28)14-27-22(29)17-9-5-6-10-18(17)23(27)30/h1,3-12H,13-14H2/b25-24-
  • InChiKey: LMBILVSNNJVXNF-IZHYLOQSSA-N  


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
Brugia malayi RNA binding protein 0.0045 0.2573 0.2471
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0036 0.2026 0.1916
Brugia malayi Cytochrome P450 family protein 0.0014 0.0632 0.0503
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0036 0.2026 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0034 0.1924 0.2511
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0009 0.0355 0.0617
Echinococcus multilocularis 0.0007 0.0246 0.0154
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0007 0.0246 0.5
Echinococcus granulosus tar DNA binding protein 0.0045 0.2573 0.3423
Schistosoma mansoni tar DNA-binding protein 0.0045 0.2573 0.3423
Schistosoma mansoni hypothetical protein 0.0119 0.7256 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0007 0.0246 0.5
Loa Loa (eye worm) RNA binding protein 0.0045 0.2573 0.2471
Loa Loa (eye worm) transcription factor SMAD2 0.0084 0.5047 0.4978
Brugia malayi hypothetical protein 0.0025 0.1365 0.1246
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0007 0.0246 0.5
Schistosoma mansoni single-minded 0.0034 0.1924 0.2511
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0007 0.0246 0.5
Entamoeba histolytica hypothetical protein 0.0025 0.1365 1
Loa Loa (eye worm) cytochrome P450 0.0007 0.0246 0.0111
Brugia malayi hypoxia-induced factor 1 0.0106 0.6423 0.6373
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0025 0.1365 0.1726
Brugia malayi RNA recognition motif domain containing protein 0.0045 0.2573 0.2471
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0007 0.0214 0.011
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.0485 0.2394
Schistosoma mansoni tar DNA-binding protein 0.0045 0.2573 0.3423
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0632 0.2172
Schistosoma mansoni tar DNA-binding protein 0.0045 0.2573 0.3423
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0007 0.0246 0.5
Brugia malayi Bloom's syndrome protein homolog 0.0017 0.0837 0.071
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0009 0.0335 0.0279
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0632 0.0503
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0007 0.0246 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0032 0.1796 0.2331
Schistosoma mansoni DNA helicase recq1 0.0007 0.0214 0.011
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0632 0.0503
Echinococcus multilocularis transfer RNA-Lys 0.0025 0.1366 0.1728
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0163 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0007 0.0214 0.011
Schistosoma mansoni hypothetical protein 0.0007 0.0246 0.0154
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0032 0.1796 0.2331
Loa Loa (eye worm) hypothetical protein 0.0115 0.6981 0.6939
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0009 0.0355 0.0617
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0036 0.2026 1
Schistosoma mansoni cytochrome P450 0.0007 0.0246 0.0154
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0007 0.0214 0.011
Schistosoma mansoni tar DNA-binding protein 0.0045 0.2573 0.3423
Entamoeba histolytica hypothetical protein 0.0025 0.1365 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0009 0.0335 0.0502
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0007 0.0246 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0032 0.1796 0.2331
Schistosoma mansoni serine/threonine protein kinase 0.0036 0.2026 0.2654
Loa Loa (eye worm) MH2 domain-containing protein 0.0084 0.5047 0.4978
Echinococcus granulosus aryl hydrocarbon receptor 0.0009 0.0335 0.0279
Brugia malayi Cytochrome P450 family protein 0.0014 0.0632 0.0503
Echinococcus multilocularis aryl hydrocarbon receptor 0.0009 0.0335 0.0279
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0036 0.2026 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0007 0.0246 0.5
Brugia malayi Cytochrome P450 family protein 0.0007 0.0246 0.0111
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0007 0.0246 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0025 0.1365 0.1726
Echinococcus multilocularis geminin 0.0119 0.7256 1
Trichomonas vaginalis CMGC family protein kinase 0.0036 0.2026 1
Schistosoma mansoni tar DNA-binding protein 0.0045 0.2573 0.3423
Entamoeba histolytica hypothetical protein 0.0025 0.1365 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0036 0.2026 1
Schistosoma mansoni hypothetical protein 0.0119 0.7256 1
Loa Loa (eye worm) TAR-binding protein 0.0045 0.2573 0.2471
Echinococcus multilocularis mitogen activated protein kinase 0.0036 0.2026 0.2654
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0032 0.1796 0.2331
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0009 0.0343 0.0547
Brugia malayi TAR-binding protein 0.0045 0.2573 0.2471
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0009 0.0343 0.0547
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0032 0.1796 0.2331
Loa Loa (eye worm) hypothetical protein 0.0085 0.5111 0.5043
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0632 0.0503
Leishmania major protein kinase, putative 0.0009 0.0355 0.0617
Brugia malayi cytochrome P450 0.0007 0.0246 0.0111
Brugia malayi MAP kinase sur-1 0.0036 0.2026 0.1916
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0007 0.0246 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0007 0.0246 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0009 0.0335 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0025 0.1365 0.1726
Brugia malayi bHLH-PAS transcription factor 0.0025 0.1366 0.1247
Onchocerca volvulus 0.0025 0.1366 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0036 0.2026 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0106 0.6423 0.6373
Brugia malayi Cytochrome P450 family protein 0.0007 0.0246 0.0111
Trypanosoma brucei protein kinase, putative 0.0036 0.2026 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0007 0.0246 0.5
Mycobacterium ulcerans putative regulatory protein 0.0025 0.1366 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0007 0.0214 0.011
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0007 0.0214 0.0079
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0036 0.2026 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0011 0.0494 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0009 0.0355 0.0617
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0032 0.1796 0.2331
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0007 0.0246 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0032 0.1796 0.1683
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0007 0.0214 0.1058
Echinococcus multilocularis tar DNA binding protein 0.0045 0.2573 0.3423
Loa Loa (eye worm) hypothetical protein 0.0009 0.0335 0.0202
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0007 0.0214 0.0079
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0009 0.0335 0.0502
Giardia lamblia Kinase, CMGC MAPK 0.0036 0.2026 1
Schistosoma mansoni DNA helicase recq5 0.0007 0.0214 0.011
Trichomonas vaginalis DNA helicase recq1, putative 0.0017 0.0837 0.2966
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0045 0.2573 0.2471
Entamoeba histolytica hypothetical protein 0.0025 0.1365 1
Echinococcus multilocularis bloom syndrome protein 0.0017 0.0837 0.0984
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0009 0.0335 0.0279
Leishmania major protein kinase, putative 0.0009 0.0355 0.0617
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0032 0.1796 0.2331
Schistosoma mansoni hypothetical protein 0.0025 0.1365 0.1726
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0007 0.0246 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0007 0.0214 0.1058
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.0632 0.3451
Trichomonas vaginalis DNA helicase recq, putative 0.0009 0.0343 0.0048
Echinococcus granulosus bloom syndrome protein 0.0017 0.0837 0.0984
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0032 0.1796 0.1683
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0007 0.0246 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0007 0.0246 0.0111
Trichomonas vaginalis CMGC family protein kinase 0.0036 0.2026 1
Entamoeba histolytica recQ family helicase, putative 0.0009 0.0343 0.2514
Trichomonas vaginalis CMGC family protein kinase 0.0036 0.2026 1
Echinococcus granulosus single minded 2 0.0025 0.1366 0.1728
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0007 0.0246 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0036 0.2026 0.2654
Trypanosoma cruzi cytochrome P450, putative 0.0014 0.0632 0.2172
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0007 0.0246 0.5
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0009 0.0355 0.0617
Leishmania major cytochrome p450-like protein 0.0014 0.0632 0.2172
Loa Loa (eye worm) hypothetical protein 0.0007 0.0214 0.0079
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0009 0.0335 0.0502
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0009 0.0343 0.0547
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0036 0.2026 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0007 0.0246 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0036 0.2026 0.2654
Trichomonas vaginalis DNA helicase recq, putative 0.0017 0.0837 0.2966
Echinococcus granulosus geminin 0.0119 0.7256 1
Brugia malayi MH2 domain containing protein 0.0084 0.5047 0.4978
Echinococcus granulosus mitogen activated protein kinase 3 0.0036 0.2026 0.2654
Loa Loa (eye worm) hypothetical protein 0.0006 0.0164 0.0028
Mycobacterium leprae Possible regulatory protein 0.0009 0.0335 1
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0009 0.0335 0.0202
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0007 0.0246 0.5
Brugia malayi PAS domain containing protein 0.0034 0.1924 0.1813
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0015 0.0708 1
Echinococcus granulosus cytochrome P450 2K1 0.0007 0.0246 0.0154
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0036 0.2026 1
Trypanosoma brucei cytochrome P450, putative 0.0014 0.0632 0.2172
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0007 0.0246 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0007 0.0246 0.1212
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0007 0.0214 0.0079
Loa Loa (eye worm) RecQ helicase 0.0017 0.0837 0.071
Schistosoma mansoni blooms syndrome DNA helicase 0.0013 0.0614 0.0671
Trichomonas vaginalis CMGC family protein kinase 0.0036 0.2026 1
Brugia malayi hypothetical protein 0.0115 0.6981 0.6939

Activities

Activity type Activity value Assay description Source Reference
(functional) > 11.3829684 ug/ml In vitro cytotoxicity evaluation on human fibroblasts measured by fluorescence after 72h WHO/TDR. No reference
% motility reduction (functional) = 0 % Motility reduction assay in Schistosoma mansoni Egyptian sambon adult worms WHO/TDR. No reference
% motility reduction (functional) = 13.3 % Motility reduction assay in Onchocerca lienalis microfilariae WHO/TDR. No reference
IC50 (functional) = 0.413 ug/ml In vitro activity against Leishmania infantum in mouse macrophages measured by cell viability after 5 days WHO/TDR. No reference
IC50 (functional) = 0.413 ug/ml WHO-TDR: Leishmaniasis ChEMBL. No reference
IC50 (functional) > 11.3829684 ug/ml In vitro activity against Plasmodium falciparum measured by colorimetry after 72h WHO/TDR. No reference
IC50 (functional) > 11.3829684 ug/ml In vitro activity against Trypanosoma cruzi in human lung fibroblast measured by colorimetry after 7 days WHO/TDR. No reference
IC50 (functional) > 11.3829684 ug/ml In vitro activity against Trypanosoma brucei measured by florescence after 24h WHO/TDR. No reference
IC50 > 11.3829684 ug/ml WHO-TDR: Cytotoxicity ChEMBL. No reference
IC50 (functional) > 11.3829684 ug/ml WHO-TDR: Chagas disease ChEMBL. No reference
IC50 (functional) > 11.3829684 ug/ml WHO-TDR: Malaria ChEMBL. No reference
IC50 (functional) > 11.3829684 ug/ml WHO-TDR: Human African Trypanosomiasis (HAT) ChEMBL. No reference
Inhibition (functional) = 0 % WHO-TDR: Schistosomiasis ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense
Trypanosoma cruzi ChEMBL23
Leishmania infantum ChEMBL23
Homo sapiens ChEMBL23
Plasmodium falciparum

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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