Detailed information for compound 1729406

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.379 | Formula: C21H18N2O3
  • H donors: 0 H acceptors: 2 LogP: 3.36 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1c2c(ccc(c2oc2c1cccc2)OCC1CC1)Cn1cncc1
  • InChi: 1S/C21H18N2O3/c24-20-16-3-1-2-4-17(16)26-21-18(25-12-14-5-6-14)8-7-15(19(20)21)11-23-10-9-22-13-23/h1-4,7-10,13-14H,5-6,11-12H2
  • InChiKey: NKWUYAGAAIUZCU-UHFFFAOYSA-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 cytochrome P450, family 17, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii cytochrome p450 superfamily protein Get druggable targets OG5_134469 All targets in OG5_134469
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 17, subfamily A, polypeptide 1 508 aa 468 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.025 0.0703 1
Toxoplasma gondii FAD-dependent glycerol-3-phosphate dehydrogenase 0.025 0.0703 0.2354
Echinococcus granulosus glycerol 3 phosphate dehydrogenase 0.025 0.0703 1
Brugia malayi dimethylglycine dehydrogenase, mitochondrial precursor, putative 0.025 0.0703 1
Onchocerca volvulus Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog 0.025 0.0703 1
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 20 0.025 0.0703 0.5
Entamoeba histolytica anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative 0.025 0.0703 0.5
Echinococcus granulosus FAD dependent oxidoreductase domain containing protein 0.025 0.0703 1
Schistosoma mansoni ATP:guanidino kinase (Smc74) 0.025 0.0703 0.0703
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.025 0.0703 0.5
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.025 0.0703 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0926 0.2986 1
Schistosoma mansoni fad oxidoreductase 0.025 0.0703 0.0703
Entamoeba histolytica NAD(FAD)-dependent dehydrogenase, putative 0.025 0.0703 0.5
Trypanosoma brucei electron transfer flavoprotein-ubiquinone oxidoreductase, putative 0.025 0.0703 0.5
Loa Loa (eye worm) glycerol-3-phosphate dehydrogenase 0.025 0.0703 0.0703
Chlamydia trachomatis D-amino acid dehydrogenase 0.025 0.0703 1
Onchocerca volvulus Putative fad oxidoreductase 0.025 0.0703 1
Giardia lamblia Glycerol-3-phosphate dehydrogenase 0.025 0.0703 0.5
Brugia malayi cDNA sequence BC016226 0.025 0.0703 1
Trypanosoma brucei glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial 0.025 0.0703 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase, putative 0.025 0.0703 0.5
Leishmania major hypothetical protein, conserved 0.025 0.0703 0.5
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.2752 0.9155 1
Brugia malayi pyruvate dehydrogenase phosphatase regulatory subunit precursor 0.025 0.0703 1
Schistosoma mansoni fad oxidoreductase 0.025 0.0703 0.0703
Trypanosoma brucei L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.025 0.0703 0.5
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.025 0.0703 0.5
Schistosoma mansoni NAD dehydrogenase 0.025 0.0703 0.0703
Trypanosoma brucei FAD dependent oxidoreductase, putative 0.025 0.0703 0.5
Trypanosoma cruzi FAD dependent oxidoreductase, putative 0.025 0.0703 0.5
Trypanosoma cruzi L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative 0.025 0.0703 0.5
Toxoplasma gondii hypothetical protein 0.025 0.0703 0.2354
Brugia malayi RE18450p 0.025 0.0703 1
Plasmodium vivax FAD-dependent glycerol-3-phosphate dehydrogenase, putative 0.025 0.0703 1
Echinococcus multilocularis FAD dependent oxidoreductase domain containing protein 0.025 0.0703 1
Loa Loa (eye worm) hypothetical protein 0.025 0.0703 0.0703
Leishmania major hypothetical protein, conserved 0.025 0.0703 0.5
Schistosoma mansoni glycerol-3-phosphate dehydrogenase 0.025 0.0703 0.0703
Echinococcus multilocularis glycerol 3 phosphate dehydrogenase 0.025 0.0703 1
Loa Loa (eye worm) hypothetical protein 0.025 0.0703 0.0703
Onchocerca volvulus Dimethylglycine dehydrogenase, mitochondrial homolog 0.025 0.0703 1
Trypanosoma cruzi glycerol-3-phosphate dehydrogenase (FAD-dependent), putative 0.025 0.0703 0.5
Loa Loa (eye worm) hypothetical protein 0.025 0.0703 0.0703
Leishmania major glycerol-3-phosphate dehydrogenase-like protein 0.025 0.0703 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.5 nM Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate ChEMBL. 23363058
IC50 (binding) = 24.1 nM Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate ChEMBL. 23363058
IC50 (binding) = 565 nM Inhibition of human placental CYP19 using [1beta-3H]androstenedione as substrate by 3H2O-method ChEMBL. 23363058
IC50 (binding) > 5000 nM Inhibition of human CYP17 expressed in Escherichia coli co-expressing rat NADPH-P450-reductase using progesterone as substrate ChEMBL. 23363058

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.

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