Detailed information for compound 1602630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.541 | Formula: C27H22N2O2S
  • H donors: 0 H acceptors: 1 LogP: 6.55 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(/N=C/c2ccc(cc2)c2ccccc2)sc(c1C)c1ccc(c(c1)OC)OC
  • InChi: 1S/C27H22N2O2S/c1-18-23(16-28)27(32-26(18)22-13-14-24(30-2)25(15-22)31-3)29-17-19-9-11-21(12-10-19)20-7-5-4-6-8-20/h4-15,17H,1-3H3/b29-17+
  • InChiKey: DPVYRXNZNFJFRP-STBIYBPSSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0772 0.3226 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0772 0.3226 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0275 0.0541 0.1676
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0275 0.0541 0.0541
Brugia malayi Carboxyl transferase domain containing protein 0.1956 0.9617 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0772 0.3226 0.5531
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0275 0.0541 0.1676
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0346 0.0924 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0275 0.0541 0.1676
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2027 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.2027 1 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0275 0.0541 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0772 0.3226 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0772 0.3226 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0275 0.0541 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0772 0.3226 0.3226
Mycobacterium ulcerans pyruvate carboxylase 0.0772 0.3226 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0772 0.3226 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1467 0.6976 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0275 0.0541 0.1676
Leishmania major carboxylase, putative 0.0772 0.3226 0.3226
Schistosoma mansoni pyruvate carboxylase 0.0772 0.3226 0.3226
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0772 0.3226 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0772 0.3226 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.0541 0.0927
Trypanosoma brucei unspecified product 0.0508 0.1798 0.1798
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0772 0.3226 0.3226
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0275 0.0541 0.0471
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1956 0.9617 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0772 0.3226 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2027 1 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.0541 0.0541
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0772 0.3226 0.5531
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0772 0.3226 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.2027 1 1
Toxoplasma gondii pyruvate carboxylase 0.0772 0.3226 0.3226
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0772 0.3226 0.3176
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2027 1 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0772 0.3226 0.3176
Trypanosoma cruzi acetyl-CoA carboxylase 0.1255 0.5832 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0275 0.0541 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.0541 0.0927
Leishmania major acetyl-CoA carboxylase, putative 0.2027 1 1
Chlamydia trachomatis biotin carboxylase 0.0701 0.2843 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0772 0.3226 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0275 0.0541 0.0927
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0275 0.0541 0.0541
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.1467 0.6976 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0275 0.0541 0.0541
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0275 0.0541 0.0541
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0346 0.0924 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0275 0.0541 0.0471

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 1.4 uM Inhibition of human recombinant CYP2C9 ChEMBL. 22100140
IC50 (ADMET) = 2.3 uM Inhibition of human recombinant CYP2C19 ChEMBL. 22100140
IC50 (ADMET) = 26 uM Inhibition of human recombinant CYP1A2 ChEMBL. 22100140
IC50 (ADMET) > 100 uM Inhibition of human recombinant CYP2D6 ChEMBL. 22100140
IC50 (ADMET) > 100 uM Inhibition of human recombinant CYP3A4 ChEMBL. 22100140
MIC (functional) = 8 uM Antifungal activity against Candida albicans ATCC 32032 assessed as growth inhibition after 24 to 48 hrs by agar plate bioassay ChEMBL. 22100140

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.