Detailed information for compound 1196579

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 307.303 | Formula: C17H13N3O3
  • H donors: 1 H acceptors: 4 LogP: 1.9 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1c(nc2n1cc(C)nc2)c1cc2ccccc2oc1=O
  • InChi: 1S/C17H13N3O3/c1-10-8-20-13(9-21)16(19-15(20)7-18-10)12-6-11-4-2-3-5-14(11)23-17(12)22/h2-8,21H,9H2,1H3
  • InChiKey: QDOMGRSFPSWMGQ-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
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0093 0.0208 0.0208
Trypanosoma brucei unspecified product 0.0662 0.2393 0.2232
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0358 0.1227 0.1125
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0093 0.0208 0.0093
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0228 0.0726 0.0874
Trypanosoma cruzi acetyl-CoA carboxylase 0.1636 0.6135 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0068 0.0071
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0228 0.0726 0.0742
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0358 0.1227 0.3233
Schistosoma mansoni aspartate carbamoyltransferase 0.0228 0.0726 0.0726
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0358 0.1227 0.3086
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1913 0.7196 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0358 0.1227 0.172
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0228 0.0726 0.0726
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0228 0.0726 0.0874
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0358 0.1227 0.3086
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1007 0.3717 0.5922
Onchocerca volvulus 0.0268 0.088 0.5
Plasmodium falciparum carbamoyl phosphate synthetase 0.0228 0.0726 0.0742
Leishmania major acetyl-CoA carboxylase, putative 0.2643 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1007 0.3717 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0228 0.0726 0.0726
Toxoplasma gondii carbamoylphosphate synthetase 0.0228 0.0726 0.0617
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.255 0.9645 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.0721 0.1681
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0358 0.1227 0.3086
Leishmania major carbamoyl-phosphate synthase, putative 0.0228 0.0726 0.0617
Loa Loa (eye worm) hypothetical protein 0.0093 0.0208 0.0215
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0228 0.0726 0.1476
Chlamydia trachomatis biotin carboxylase 0.0914 0.3362 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0068 0.0071
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0093 0.0208 0.0255
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1007 0.3717 0.3584
Loa Loa (eye worm) hypothetical protein 0.0056 0.0068 0.0071
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0358 0.1227 0.3086
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0451 0.1583 0.5
Trichomonas vaginalis set domain proteins, putative 0.0268 0.088 0.5
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0093 0.0208 0.0093
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1007 0.3717 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0093 0.0208 0.0208
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1007 0.3717 1
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0093 0.0208 0.0255
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0358 0.1227 0.1041
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0358 0.1227 0.1125
Schistosoma mansoni acetyl-CoA carboxylase 0.2643 1 1
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0093 0.0208 0.0093
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0068 0.0071
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1007 0.3717 0.3644
Mycobacterium ulcerans hypothetical protein 0.0093 0.0208 0.0255
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0093 0.0208 0.0215
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0228 0.0726 0.1694
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0093 0.0208 0.0208
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1007 0.3717 0.3717
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1007 0.3717 0.3717
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0358 0.1227 0.3086
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0093 0.0208 0.0255
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0358 0.1227 0.172
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0358 0.1227 0.3086
Echinococcus granulosus Biotin lipoyl attachment 0.0093 0.0208 0.0093
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.0755 0.0783
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1913 0.7196 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1007 0.3717 1
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0093 0.0208 0.0215
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0358 0.1227 0.1125
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0093 0.0208 0.0093
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0116 0.0116
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0358 0.1227 0.1125
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0262 0.0857 0.0889
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0093 0.0208 0.0255
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0116 0.0116
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0358 0.1227 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0358 0.1227 0.3086
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0358 0.1227 0.1227
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0093 0.0208 0.0208
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1007 0.3717 1
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0093 0.0208 0.0215
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2643 1 1
Treponema pallidum pyruvate carboxylase subunit B 0.0093 0.0208 0.5
Trypanosoma brucei acetyl-CoA carboxylase 0.2643 1 1
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0093 0.0208 0.0093
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2643 1 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0093 0.0208 0.0093
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0358 0.1227 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1007 0.3717 0.3644
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0228 0.0726 0.0529
Brugia malayi follicle stimulating hormone receptor 0.0262 0.0857 0.0889
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2643 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1007 0.3717 0.3584
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0093 0.0208 0.0093
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0093 0.0208 0.0093
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1007 0.3717 0.5922
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0358 0.1227 0.3086
Brugia malayi Carboxyl transferase domain containing protein 0.255 0.9645 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0358 0.1227 0.1125
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0093 0.0208 0.0093
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0093 0.0208 0.0255
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0093 0.0208 0.0093
Schistosoma mansoni pyruvate carboxylase 0.1007 0.3717 0.3717
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1007 0.3717 0.3644
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0093 0.0208 0.0093
Brugia malayi Pre-SET motif family protein 0.0235 0.0755 0.0783
Loa Loa (eye worm) hypothetical protein 0.0093 0.0208 0.0215
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0093 0.0208 0.0093
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0358 0.1227 0.172
Toxoplasma gondii pyruvate carboxylase 0.1007 0.3717 0.3644
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0093 0.0208 0.0093
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0358 0.1227 0.2905
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0093 0.0208 0.0093
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1007 0.3717 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.0208 0.0215
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0358 0.1227 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.1007 0.3717 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0451 0.1583 0.5
Leishmania major carboxylase, putative 0.1007 0.3717 0.3644
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1007 0.3717 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 124.5 uM Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay ChEMBL. 20832916
IC50 (functional) = 145.9 uM Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay ChEMBL. 20832916
IC50 (functional) = 232.6 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 20832916
IC50 (functional) = 853 uM Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 20832916

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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