Detailed information for compound 1928644

Basic information

Technical information
  • TDR Targets ID: 1928644
  • Name: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(tri azol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro- 1H-cyclopenta[a]phenanthren-3-ol
  • MW: 339.474 | Formula: C21H29N3O
  • H donors: 1 H acceptors: 3 LogP: 3.48 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2ccnn2)C)C1)C
  • InChi: 1S/C21H29N3O/c1-20-9-7-15(25)13-14(20)3-4-16-17-5-6-19(24-12-11-22-23-24)21(17,2)10-8-18(16)20/h3,6,11-12,15-18,25H,4-5,7-10,13H2,1-2H3/t15-,16-,17-,18-,20-,21-/m0/s1
  • InChiKey: OKJRJJXKSVCWCZ-ZKHIMWLXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1-triazolyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
  • (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2,3-triazol-1-yl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

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

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Mycobacterium ulcerans carboxylesterase, LipT 0.0205 0.1317 1
Brugia malayi hypothetical protein 0.0205 0.1317 0.1317
Onchocerca volvulus 0.0205 0.1317 0.5
Toxoplasma gondii thioredoxin reductase 0.015 0.0845 1
Echinococcus granulosus neuroligin 0.0205 0.1317 0.1317
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0205 0.1317 0.1317
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.1317 0.1317
Loa Loa (eye worm) acetylcholinesterase 1 0.1216 1 1
Brugia malayi Carboxylesterase family protein 0.0205 0.1317 0.1317
Plasmodium falciparum thioredoxin reductase 0.015 0.0845 1
Trypanosoma brucei trypanothione reductase 0.015 0.0845 1
Loa Loa (eye worm) carboxylesterase 0.0205 0.1317 0.0516
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0052 0 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0052 0 0.5
Schistosoma mansoni gliotactin 0.0205 0.1317 0.1317
Schistosoma mansoni neuroligin 3 (S09 family) 0.0205 0.1317 0.1317
Mycobacterium tuberculosis Carboxylesterase LipT 0.0205 0.1317 1
Brugia malayi glutathione reductase 0.015 0.0845 0.0845
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516
Echinococcus granulosus acetylcholinesterase 0.1216 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0205 0.1317 0.1317
Loa Loa (eye worm) hypothetical protein 0.1216 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0205 0.1317 0.1317
Echinococcus multilocularis carboxylesterase 5A 0.1216 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0205 0.1317 0.1317
Plasmodium vivax thioredoxin reductase, putative 0.015 0.0845 1
Brugia malayi Thioredoxin reductase 0.015 0.0845 0.0845
Brugia malayi Carboxylesterase family protein 0.0205 0.1317 0.1317
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516
Brugia malayi Carboxylesterase family protein 0.1216 1 1
Echinococcus granulosus acetylcholinesterase 0.1216 1 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.1317 0.1317
Onchocerca volvulus 0.0205 0.1317 0.5
Onchocerca volvulus 0.0205 0.1317 0.5
Plasmodium vivax glutathione reductase, putative 0.015 0.0845 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.015 0.0845 0.0845
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.1317 0.1317
Echinococcus multilocularis BC026374 protein (S09 family) 0.0205 0.1317 0.1317
Schistosoma mansoni acetylcholinesterase 0.0205 0.1317 0.1317
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0205 0.1317 1
Loa Loa (eye worm) carboxylesterase 0.0205 0.1317 0.0516
Trichomonas vaginalis spcc417.12 protein, putative 0.0205 0.1317 1
Echinococcus granulosus para nitrobenzyl esterase 0.0205 0.1317 0.1317
Treponema pallidum NADH oxidase 0.0052 0 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.015 0.0845 0.6415
Brugia malayi Carboxylesterase family protein 0.0205 0.1317 0.1317
Echinococcus granulosus thioredoxin glutathione reductase 0.015 0.0845 0.0845
Giardia lamblia NADH oxidase lateral transfer candidate 0.0052 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1216 1 1
Echinococcus multilocularis acetylcholinesterase 0.1216 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0052 0 0.5
Onchocerca volvulus 0.0205 0.1317 0.5
Trypanosoma cruzi trypanothione reductase, putative 0.015 0.0845 1
Onchocerca volvulus 0.0205 0.1317 0.5
Echinococcus multilocularis neuroligin 0.0205 0.1317 0.1317
Echinococcus granulosus carboxylesterase 5A 0.1216 1 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516
Echinococcus multilocularis acetylcholinesterase 0.1216 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0205 0.1317 1
Plasmodium falciparum glutathione reductase 0.015 0.0845 1
Loa Loa (eye worm) carboxylesterase 0.1216 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0205 0.1317 1
Leishmania major trypanothione reductase 0.015 0.0845 1
Loa Loa (eye worm) hypothetical protein 0.1216 1 1
Brugia malayi Carboxylesterase family protein 0.0205 0.1317 0.1317
Echinococcus granulosus BC026374 protein S09 family 0.0205 0.1317 0.1317
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516
Loa Loa (eye worm) hypothetical protein 0.0205 0.1317 0.0516

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13 nM Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate ChEMBL. 25591066
Inhibition (binding) = 94 % Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate relative to control ChEMBL. 25591066
Ki (binding) = 1.4 nM Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate ChEMBL. 25591066

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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