Detailed information for compound 182876

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 355.514 | Formula: C23H33NO2
  • H donors: 1 H acceptors: 2 LogP: 4.95 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2c2coc(n2)C)C)C1)C
  • InChi: 1S/C23H33NO2/c1-14-24-21(13-26-14)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,13,16-20,25H,5-12H2,1-3H3/t16?,17?,18?,19?,20?,22-,23-/m0/s1
  • InChiKey: MCSQKDICBVZIBS-XSBHGRFUSA-N  

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
Rattus norvegicus Cytochrome P450 17A1 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
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 23.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 423 aa 22.9 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 17A1   507 aa 454 aa 25.3 %
Trypanosoma cruzi cytochrome P450, putative Cytochrome P450 17A1   507 aa 428 aa 22.7 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 485 aa 24.3 %
Drosophila melanogaster CG1829 gene product from transcript CG1829-RB Cytochrome P450 17A1   507 aa 476 aa 22.3 %
Drosophila melanogaster CG7241 gene product from transcript CG7241-RA Cytochrome P450 17A1   507 aa 477 aa 27.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 518 aa 24.7 %
Drosophila melanogaster shadow Cytochrome P450 17A1   507 aa 470 aa 23.0 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 17A1   507 aa 465 aa 24.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 17, subfamily A, polypeptide 1 508 aa 468 aa 25.2 %
Trypanosoma cruzi cytochrome P450, putative Cytochrome P450 17A1   507 aa 428 aa 22.9 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
Onchocerca volvulus Cytochrome P450 17A1   507 aa 453 aa 24.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 424 aa 24.3 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 22.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 25.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 490 aa 20.4 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 17A1   507 aa 434 aa 25.6 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 413 aa 24.5 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 532 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.0104 0.027 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0866 0.7848 0.7848
Trypanosoma brucei lipase domain protein, putative 0.1082 1 1
Loa Loa (eye worm) amidase 0.0104 0.027 0.027
Brugia malayi putative amidase 0.0104 0.027 0.027
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.0104 0.027 0.027
Trypanosoma cruzi hypothetical protein, conserved 0.1082 1 1
Loa Loa (eye worm) hypothetical protein 0.0866 0.7848 0.7848
Onchocerca volvulus 0.1082 1 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0866 0.7848 1
Brugia malayi Amidase family protein 0.0104 0.027 0.027
Echinococcus granulosus fatty acid amide hydrolase 1 0.0104 0.027 0.027
Brugia malayi amidase 0.0866 0.7848 0.7848
Mycobacterium tuberculosis Carboxylesterase LipT 0.026 0.1816 1
Echinococcus multilocularis sn1 specific diacylglycerol lipase beta 0.1082 1 1
Loa Loa (eye worm) lipase 0.1082 1 1
Loa Loa (eye worm) amidase 0.0104 0.027 0.027
Schistosoma mansoni fatty-acid amide hydrolase 0.0104 0.027 0.0343
Brugia malayi Amidase family protein 0.0104 0.027 0.027
Schistosoma mansoni amidase 0.0866 0.7848 1
Trichomonas vaginalis lipase containing protein, putative 0.1082 1 0.5
Trypanosoma brucei lipase domain protein, putative 0.1082 1 1
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0104 0.027 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0866 0.7848 0.7848
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.0104 0.027 0.5
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.0104 0.027 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0104 0.027 0.027
Leishmania major hypothetical protein, conserved 0.1082 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.1082 1 1
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.0104 0.027 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0866 0.7848 0.7848
Echinococcus granulosus sn1 specific diacylglycerol lipase beta 0.1082 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.026 0.1816 1
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.0104 0.027 0.027
Plasmodium falciparum glutamyl-tRNA(Gln) amidotransferase subunit A 0.0104 0.027 0.5
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.0104 0.027 0.0343
Trichomonas vaginalis lipase containing protein, putative 0.1082 1 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0866 0.7848 0.7848
Plasmodium vivax glutamyl-tRNA(Gln) amidotransferase subunit A, putative 0.0104 0.027 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 nM Inhibition of human testicular microsomal Cytochrome P450 17A1 ChEMBL. 9379450
IC50 (binding) = 400 nM Inhibition of human testicular microsomal Cytochrome P450 17A1 ChEMBL. 9379450
IC50 (binding) = 1500 nM Inhibition of rat testicual micrososmal Cytochrome P450 17A1 ChEMBL. 9379450
IC50 (binding) = 1500 nM Inhibition of rat testicual micrososmal Cytochrome P450 17A1 ChEMBL. 9379450
Inhibition (binding) % Percent inhibition of rat testicular microsomal Cytochrome P450 17A1; No Inhibition ChEMBL. 9379450
Inhibition (binding) 0 % Percent inhibition of rat testicular microsomal Cytochrome P450 17A1; No Inhibition ChEMBL. 9379450
Inhibition (binding) = 21 % Percent inhibition of human testicular microsomal Cytochrome P450 17A1 ChEMBL. 9379450
Inhibition (binding) = 21 % Percent inhibition of human testicular microsomal Cytochrome P450 17A1 ChEMBL. 9379450

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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