Detailed information for compound 179770

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.192 | Formula: C17H13BrFNO3
  • H donors: 1 H acceptors: 2 LogP: 2.5 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1=C2C(=NC3=C([C@@H]2c2ccc(c(c2)Br)F)C(=O)CCC3)CO1
  • InChi: 1S/C17H13BrFNO3/c18-9-6-8(4-5-10(9)19)14-15-11(2-1-3-13(15)21)20-12-7-23-17(22)16(12)14/h4-6,14,22H,1-3,7H2/t14-/m0/s1
  • InChiKey: MGSSQWVHWPSCTJ-AWEZNQCLSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium inwardly-rectifying channel, subfamily J, member 11 Starlite/ChEMBL References

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 Cytochrome P450 family protein 0.0016 0.0139 0.0386
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0261 0.0257
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0024 0.0261 0.1813
Brugia malayi Cytochrome P450 family protein 0.0016 0.0139 0.0386
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0046 0.0578 0.0573
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.007 0.0943 0.2699
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0261 0.0257
Loa Loa (eye worm) doublecortin family protein 0.002 0.0198 0.0557
Mycobacterium ulcerans polyketide synthase 0.0024 0.0261 0.0257
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.0261 0.0257
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0024 0.0261 0.0257
Brugia malayi CXXC zinc finger family protein 0.0028 0.0314 0.0889
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0677 1 1
Onchocerca volvulus 0.0024 0.0261 0.5438
Echinococcus multilocularis ubiquitin specific protease 41 0.0038 0.0463 0.0793
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0139 0.0386
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0677 1 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0677 1 1
Echinococcus multilocularis cpg binding protein 0.003 0.0338 0.0578
Echinococcus granulosus dnaJ subfamily B 0.0399 0.5842 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0024 0.0261 0.0257
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0198 0.034
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0121 0.1704 0.2916
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.0261 0.4474
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.0261 0.0257
Echinococcus granulosus cpg binding protein 0.003 0.0338 0.0578
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0016 0.0139 0.0134
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.007 0.0943 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.007 0.0943 0.0759
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0261 0.0257
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0046 0.0578 1
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1208 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0121 0.1704 0.2916
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0038 0.0463 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.007 0.0943 0.6634
Loa Loa (eye worm) hypothetical protein 0.0024 0.0261 0.0738
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0261 0.0257
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0139 0.1431
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.007 0.0943 0.0938
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0139 0.1431
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0677 1 1
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0198 0.034
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0025 0.0044
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0198 0.034
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1208 1
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.0024 0.0261 0.4474
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0024 0.0261 0.1813
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0024 0.0261 0.0257
Echinococcus multilocularis 0.0007 0.0005 0.0008
Schistosoma mansoni hypothetical protein 0.0007 0.0005 0.0008
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.0261 0.4474
Loa Loa (eye worm) follicle stimulating hormone receptor 0.024 0.348 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0463 0.0793
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0463 0.4885
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0024 0.0261 0.0257
Loa Loa (eye worm) hypothetical protein 0.0102 0.1419 0.4068
Echinococcus multilocularis dnaJ subfamily B 0.0399 0.5842 1
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.007 0.0943 0.1614
Schistosoma mansoni polycystin 1-related 0.002 0.0198 0.034
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0261 0.0257
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0024 0.0055
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0463 0.0793
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0677 1 1
Schistosoma mansoni cytochrome P450 0.0007 0.0005 0.0008
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0038 0.0463 0.0793
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0038 0.0463 0.4885
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.007 0.0943 1
Onchocerca volvulus 0.0028 0.0314 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0314 0.0889
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0677 1 1
Mycobacterium ulcerans polyketide synthase MbtC 0.0024 0.0261 0.0257
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0038 0.0463 0.0793
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0024 0.0261 0.4474
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0261 0.4474
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.007 0.0943 0.0759
Mycobacterium ulcerans polyketide synthase Pks13 0.0024 0.0261 0.0257
Mycobacterium ulcerans polyketide synthase Pks9 0.0024 0.0261 0.0257
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0046 0.0578 0.0573
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.007 0.0943 0.1614
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0463 0.4885
Toxoplasma gondii type I fatty acid synthase, putative 0.0024 0.0261 0.1813
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0198 0.034
Toxoplasma gondii hypothetical protein 0.0102 0.1419 1
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.007 0.0943 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0038 0.0463 0.1318
Schistosoma mansoni lipoxygenase 0.0085 0.116 0.1985
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0038 0.0463 0.0793
Loa Loa (eye worm) hypothetical protein 0.0009 0.0031 0.0074
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0463 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0024 0.0261 0.4474
Schistosoma mansoni cpg binding protein 0.003 0.0338 0.0578
Mycobacterium ulcerans fatty acid synthase Fas 0.0024 0.0261 0.0257
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1208 1
Echinococcus granulosus RUN 0.002 0.0198 0.034
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0046 0.0578 1
Echinococcus granulosus cytochrome P450 2K1 0.0007 0.0005 0.0008
Schistosoma mansoni hypothetical protein 0.002 0.0198 0.034
Toxoplasma gondii type I fatty acid synthase, putative 0.0024 0.0261 0.1813
Schistosoma mansoni rab6-interacting 0.002 0.0198 0.034
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0025 0.006
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0261 0.0257
Schistosoma mansoni cpg binding protein 0.003 0.0338 0.0578
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.007 0.0943 0.2699
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1208 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0782 0.1338
Schistosoma mansoni loxhd1 0.002 0.0198 0.034
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0024 0.0261 0.0257
Brugia malayi hypothetical protein 0.002 0.0198 0.0557
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0024 0.0261 0.0257
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0024 0.0261 0.0257
Schistosoma mansoni hypothetical protein 0.0399 0.5842 1
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0139 0.1431
Loa Loa (eye worm) hypothetical protein 0.0038 0.0463 0.1318
Schistosoma mansoni lipoxygenase 0.0121 0.1704 0.2916
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0198 0.034
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0677 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0024 0.0261 0.0738
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0024 0.0261 0.0257
Loa Loa (eye worm) hypothetical protein 0.0024 0.0261 0.0738
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0139 0.0386
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.0261 0.0738
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0139 0.0386
Brugia malayi hypothetical protein 0.002 0.0198 0.0557
Brugia malayi follicle stimulating hormone receptor 0.024 0.348 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0024 0.0261 0.4474
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0024 0.0261 0.0257
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0024 0.0261 0.0257
Trichomonas vaginalis conserved hypothetical protein 0.0038 0.0463 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0261 0.0257
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0025 0.0044
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.007 0.0943 1
Mycobacterium leprae Polyketide synthase Pks13 0.0024 0.0261 0.4474
Echinococcus multilocularis RUN 0.002 0.0198 0.034
Echinococcus granulosus ubiquitin specific protease 41 0.0038 0.0463 0.0793
Loa Loa (eye worm) hypothetical protein 0.002 0.0198 0.0557
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0261 0.0257
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0038 0.0463 0.4885
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.007 0.0943 0.0938
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102 0.1419 0.4068
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0687 0.4827
Mycobacterium ulcerans polyketide synthase 0.0024 0.0261 0.0257
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0038 0.0463 0.0793
Brugia malayi Doublecortin family protein 0.002 0.0198 0.0557
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0038 0.0463 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.1419 0.4068
Loa Loa (eye worm) hypothetical protein 0.002 0.0198 0.0557
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0198 0.034
Schistosoma mansoni cpg binding protein 0.0028 0.0314 0.0537
Onchocerca volvulus Fatty acid synthase homolog 0.0024 0.0261 0.5438
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0024 0.0261 0.0257
Entamoeba histolytica fatty acid elongase, putative 0.0088 0.1208 1
Schistosoma mansoni rab6-interacting 0.002 0.0198 0.034
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0024 0.0261 0.0257
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.007 0.0943 0.1614
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0261 0.0257
Leishmania major cytochrome p450-like protein 0.0016 0.0139 0.1431
Loa Loa (eye worm) hypothetical protein 0.0102 0.1419 0.4068
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0261 0.0257
Mycobacterium leprae Probable polyketide synthase Pks1 0.0024 0.0261 0.4474

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -8.2 Evaluated for K-ATP activity in terms of membrane potential change, through guinea pig bladder assay ChEMBL. 15163197
EC50 (functional) = -6.87 K-ATP activity in terms of stable twitch response through field-stimulated landrace pig detrusor assay ChEMBL. 15163197
Log EC50 (functional) = 6.87 K-ATP activity in terms of stable twitch response through field-stimulated landrace pig detrusor assay ChEMBL. 15163197
Log EC50 (functional) = 8.2 Evaluated for K-ATP activity in terms of membrane potential change, through guinea pig bladder assay ChEMBL. 15163197

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.

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