Detailed information for compound 1794574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 418.462 | Formula: C23H16F2N4S
  • H donors: 0 H acceptors: 2 LogP: 5.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cccc(c1C1CC(=NN1c1scc(n1)c1cccnc1)c1ccccc1)F
  • InChi: 1S/C23H16F2N4S/c24-17-9-4-10-18(25)22(17)21-12-19(15-6-2-1-3-7-15)28-29(21)23-27-20(14-30-23)16-8-5-11-26-13-16/h1-11,13-14,21H,12H2
  • InChiKey: QIKVUGDKNAGNSN-UHFFFAOYSA-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
Mycobacterium leprae PROBABLE ATP SYNTHASE EPSILON CHAIN ATPC 0.019 0.0341 0.0088
Mycobacterium ulcerans F0F1 ATP synthase subunit A 0.0536 0.1102 0.0972
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0104 0.0152 0.2863
Trypanosoma brucei Mitochondrial ATP synthase subunit c-3 0.0274 0.0525 1
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0061 0.0057 0.105
Schistosoma mansoni ATP synthase beta subunit 0.0104 0.0152 0.2369
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit epsilon 0.019 0.0341 0.1739
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0225 0.0417 1
Brugia malayi ATP synthase gamma chain, mitochondrial precursor, putative 0.0151 0.0256 0.4853
Echinococcus multilocularis ATP synthase gamma subunit 0.0151 0.0256 0.4853
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0104 0.0152 0.2863
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0225 0.0417 0.0166
Mycobacterium tuberculosis Probable ATP synthase epsilon chain AtpC 0.019 0.0341 0.0087
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0225 0.0417 0.0271
Mycobacterium ulcerans F0F1 ATP synthase subunit delta 0.0959 0.203 0.1922
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit A 0.0536 0.1102 0.5642
Leishmania major ATPase beta subunit, putative 0.0104 0.0152 0.2863
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0104 0.0152 0.2863
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.024 0.045 0.0199
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0061 0.0057 0.105
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0225 0.0417 0.0165
Schistosoma mansoni ATP synthase gamma subunit 0.0151 0.0256 0.4016
Trypanosoma brucei mitochondrial ATP synthase delta chain 0.019 0.0341 0.6478
Onchocerca volvulus ATP synthase subunit delta, mitochondrial homolog 0.019 0.0341 0.5284
Toxoplasma gondii ATP synthase F1 gamma subunit 0.0151 0.0256 0.4853
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0061 0.0057 0.105
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0039 0.0009 0.0134
Loa Loa (eye worm) ATP synthase subunit beta 0.0069 0.0076 0.2161
Schistosoma mansoni ATP synthase gamma subunit 0.0151 0.0256 0.4016
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0061 0.0057 0.105
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0061 0.0057 0.1621
Leishmania major ATP synthase, epsilon chain, putative 0.019 0.0341 0.6478
Leishmania major ATPase beta subunit, putative 0.0104 0.0152 0.2863
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0061 0.0057 0.105
Leishmania major ATPase subunit 9, putative 0.0274 0.0525 1
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0104 0.0152 0.2863
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0039 0.0009 0.0134
Trypanosoma brucei ATP synthase F1, alpha subunit 0.019 0.034 0.6466
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0225 0.0417 0.7929
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta 0.0104 0.0152 0.0768
Trypanosoma brucei ATP synthase F1 subunit gamma protein, putative 0.0151 0.0256 0.4853
Trypanosoma cruzi ATPase subunit 9, putative 0.0274 0.0525 1
Mycobacterium leprae PROBABLE ATP SYNTHASE A CHAIN ATPB (PROTEIN 6) 0.0536 0.1102 0.0875
Mycobacterium leprae PROBABLE ATP SYNTHASE C CHAIN ATPE (LIPID-BINDING PROTEIN) (DICYCLOHEXYLCARBODIIMIDE-BINDING PROTEIN) 0.0274 0.0525 0.0278
Brugia malayi ATP synthase delta chain, mitochondrial precursor, putative 0.019 0.0341 0.6478
Treponema pallidum flagellum-specific ATP synthase (fliI) 0.0104 0.0152 1
Echinococcus multilocularis ATP synthase subunit delta, mitochondrial 0.019 0.0341 0.6478
Trypanosoma brucei ATP synthase F1, alpha subunit 0.019 0.034 0.6466
Mycobacterium ulcerans F0F1 ATP synthase subunit B 0.4551 0.9921 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0039 0.0009 0.0134
Mycobacterium ulcerans F0F1 ATP synthase subunit C 0.0274 0.0525 0.0382
Leishmania major ATP synthase F1 subunit gamma protein, putative 0.0151 0.0256 0.4853
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0061 0.0057 0.0869
Trypanosoma cruzi ATPase subunit 9, putative 0.0274 0.0525 1
Loa Loa (eye worm) vacuolar H ATPase family member 0.0061 0.0057 0.1621
Mycobacterium tuberculosis Probable ATP synthase a chain AtpB (protein 6) 0.0536 0.1102 0.0868
Schistosoma mansoni ATP synthase gamma subunit 0.0151 0.0256 0.4016
Echinococcus granulosus 5'partial|ATP synthase subunit delta mitochondrial 0.019 0.0341 0.6478
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0225 0.0417 0.7929
Plasmodium vivax ATP synthase subunit gamma, mitochondrial, putative 0.0151 0.0256 0.4853
Schistosoma mansoni ATP synthase lipid-binding protein-like protein 0.0274 0.0525 0.8275
Plasmodium vivax ATP synthase lipid-binding protein, mitochondrial precursor, putative 0.0274 0.0525 1
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0225 0.0417 0.7929
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0061 0.0057 0.105
Plasmodium falciparum ATP synthase subunit delta, mitochondrial, putative 0.019 0.0341 0.6478
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0061 0.0057 1
Leishmania major vacuolar ATP synthase subunit b, putative 0.0061 0.0057 0.105
Mycobacterium ulcerans F0F1 ATP synthase subunit epsilon 0.019 0.0341 0.0193
Schistosoma mansoni ATP synthase gamma subunit 0.0151 0.0256 0.4016
Leishmania major ATPase alpha subunit 0.019 0.034 0.6466
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0017 0.0235
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0039 0.0009 0.0206
Schistosoma mansoni voltage-gated potassium channel 0.0043 0.0017 0.0235
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0104 0.0152 0.2863
Trypanosoma cruzi ATPase subunit 9, putative 0.0274 0.0525 1
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0104 0.0152 0.2863
Mycobacterium ulcerans F0F1 ATP synthase subunit gamma 0.0151 0.0256 0.0106
Leishmania major ATPase subunit 9, putative 0.0274 0.0525 1
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0061 0.0057 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0004 0.0648
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0061 0.0057 0.105
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0061 0.0057 0.105
Plasmodium vivax ATP synthase alpha chain, putative 0.0225 0.0417 0.7929
Trichomonas vaginalis ATP synthase, putative 0.0061 0.0057 1
Brugia malayi vacuolar ATP synthase subunit B 0.0061 0.0057 0.105
Trypanosoma cruzi ATPase subunit 9, putative 0.0274 0.0525 1
Trypanosoma brucei hypothetical protein 0.0239 0.0449 0.854
Mycobacterium tuberculosis Probable ATP synthase B chain AtpF 0.4551 0.9921 0.9919
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0061 0.0057 0.105
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0061 0.0057 0.105
Echinococcus granulosus mitochondrial ATP synthase subunit 9 0.0274 0.0525 1
Plasmodium falciparum V-type proton ATPase subunit B 0.0061 0.0057 0.105
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0061 0.0057 0.105
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0225 0.0417 0.2128
Trypanosoma brucei Mitochondrial ATP synthase subunit c-2 0.0274 0.0525 1
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0061 0.0057 0.105
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0061 0.0057 0.105
Chlamydia trachomatis type III secretion system ATPase 0.0104 0.0152 1
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0104 0.0152 0.2863
Mycobacterium tuberculosis Probable ATP synthase C chain AtpE (lipid-binding protein) (dicyclohexylcarbodiimide-binding protein) 0.0274 0.0525 0.0276
Schistosoma mansoni ATP synthase gamma subunit 0.0151 0.0256 0.4016
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0061 0.0057 0.105
Schistosoma mansoni ATP synthase F0 subunit 6 0.0324 0.0634 1
Echinococcus multilocularis mitochondrial ATP synthase subunit 9 0.0274 0.0525 1
Schistosoma mansoni ATP synthase lipid-binding protein-like protein 0.0274 0.0525 0.8275
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit C 0.0274 0.0525 0.2684
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0037 0.0004 0.0648
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit B 0.0923 0.1951 1
Plasmodium falciparum ATP synthase subunit gamma, mitochondrial 0.0151 0.0256 0.4853
Echinococcus granulosus ATP synthase gamma subunit 0.0151 0.0256 0.4853
Toxoplasma gondii ATP synthase, putative 0.019 0.0341 0.6478
Plasmodium vivax hypothetical protein, conserved 0.019 0.0341 0.6478
Leishmania major ATPase subunit 9, putative 0.0274 0.0525 1
Trypanosoma cruzi ATPase subunit 9, putative 0.0274 0.0525 1
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0225 0.0417 0.6562
Trypanosoma cruzi ATP synthase, epsilon chain, putative 0.019 0.0341 0.6478
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0061 0.0057 1
Mycobacterium leprae PROBABLE ATP SYNTHASE B CHAIN ATPF 0.4551 0.9921 1
Loa Loa (eye worm) hypothetical protein 0.0151 0.0256 0.749
Schistosoma mansoni ATP synthase delta chain mitochondrial 0.019 0.0341 0.5361
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0104 0.0152 0.2863
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0061 0.0057 0.105
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit gamma 0.0151 0.0256 0.1302
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0225 0.0417 0.7929
Brugia malayi ATP synthase lipid-binding protein, mitochondrial precursor 0.0274 0.0525 1
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0061 0.0057 0.105
Plasmodium falciparum ATP synthase subunit C, putative 0.0274 0.0525 1
Toxoplasma gondii ATP synthase F0 subunit 9, putative 0.0274 0.0525 1
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.024 0.045 0.0201
Mycobacterium leprae PROBABLE ATP SYNTHASE DELTA CHAIN ATPH 0.0959 0.203 0.1835
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0061 0.0057 0.105
Trypanosoma brucei Mitochondrial ATP synthase subunit c-1 0.0274 0.0525 1
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0061 0.0057 0.0869
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0061 0.0057 0.5
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0061 0.0057 1
Leishmania major ATPase alpha subunit 0.019 0.034 0.6466
Giardia lamblia Vacuolar ATP synthase subunit B 0.0061 0.0057 0.5
Trypanosoma cruzi ATP synthase F1 subunit gamma protein, putative 0.0151 0.0256 0.4853
Trypanosoma cruzi ATP synthase F1 subunit gamma protein, putative 0.0151 0.0256 0.4853
Loa Loa (eye worm) ATP synthase subunit delta 0.019 0.0341 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.11 uM Anticancer activity against Homo sapiens (human) BGC823 cells assessed as inhibition of cell viability after 96 hr by MTT assay ChEMBL. No reference
MIC (functional) = 16 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 10536 assessed as growth inhibition after 24 hr by broth microdilution method ChEMBL. No reference
MIC (functional) = 31.25 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae ATCC 9763 assessed as growth inhibition after 24 hr by broth microdilution method ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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