Detailed information for compound 184357

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.487 | Formula: C22H31NO2
  • H donors: 1 H acceptors: 2 LogP: 4.58 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2c2ccon2)C)C1)C
  • InChi: 1S/C22H31NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-25-23-20)22(17,2)11-8-18(16)21/h3,9,12,15-19,24H,4-8,10-11,13H2,1-2H3/t15?,16?,17?,18?,19?,21-,22-/m0/s1
  • InChiKey: ZHAAOWWJHBCHFK-XEYOUOGVSA-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
Rattus norvegicus Cytochrome P450 17A1 Starlite/ChEMBL References
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
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 490 aa 20.4 %
Drosophila melanogaster CG7241 gene product from transcript CG7241-RA Cytochrome P450 17A1   507 aa 477 aa 27.9 %
Loa Loa (eye worm) cytochrome P450 family protein Cytochrome P450 17A1   507 aa 454 aa 25.3 %
Drosophila melanogaster CG1829 gene product from transcript CG1829-RB Cytochrome P450 17A1   507 aa 476 aa 22.3 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 485 aa 24.3 %
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 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 17, subfamily A, polypeptide 1 508 aa 468 aa 25.2 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
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 424 aa 24.3 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 502 aa 25.5 %
Trypanosoma cruzi cytochrome P450, putative Cytochrome P450 17A1   507 aa 428 aa 22.9 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 532 aa 25.4 %
Candida albicans cytochrome P450 similar to phenylacetate hydroxylase Cytochrome P450 17A1   507 aa 510 aa 19.6 %
Drosophila melanogaster Cytochrome P450-4d1 Cytochrome P450 17A1   507 aa 465 aa 24.1 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 413 aa 24.5 %
Drosophila melanogaster shadow Cytochrome P450 17A1   507 aa 470 aa 23.0 %
Dictyostelium discoideum cytochrome P450 family protein Cytochrome P450 17A1   507 aa 518 aa 24.7 %
Onchocerca volvulus Cytochrome P450 17A1   507 aa 453 aa 24.1 %
Brugia malayi Cytochrome P450 family protein Cytochrome P450 17A1   507 aa 434 aa 25.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0498 0.1897
Loa Loa (eye worm) CBP-B 0.0079 0.084 0.083
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0114 0.1407 0.2094
Entamoeba histolytica glycogen phosphorylase, putative 0.0111 0.1365 0.4499
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0498 0.1897
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0189 0.2624 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0338 0.5054 1
Onchocerca volvulus 0.0189 0.2624 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.009 0.102 0.0549
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0189 0.2624 1
Echinococcus granulosus glycogen phosphorylase 0.0111 0.1365 0.1406
Echinococcus granulosus glycogen phosphorylase 0.0111 0.1365 0.1406
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0189 0.2624 1
Leishmania major hypothetical protein, conserved 0.0058 0.0498 0.0498
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0303 0.4496 0.4207
Brugia malayi TAZ zinc finger family protein 0.0114 0.1407 0.0103
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0189 0.2624 0.4375
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0189 0.2624 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0111 0.1365 0.5201
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0362 0.5456 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0111 0.1365 0.5201
Schistosoma mansoni glycogen phosphorylase 0.0111 0.1365 0.2011
Schistosoma mansoni hypothetical protein 0.0154 0.2057 0.3363
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0189 0.2624 1
Echinococcus granulosus Glycosyl transferase family 35 0.0111 0.1365 0.1406
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.013 0.1677 0.2843
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0641 1 1
Echinococcus granulosus CREB binding protein 0.0114 0.1407 0.1495
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.011 0.1341 0.0887
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0303 0.4496 0.4207
Echinococcus multilocularis Glycosyl transferase, family 35 0.0111 0.1365 0.1168
Mycobacterium ulcerans hypothetical protein 0.0338 0.5054 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.009 0.102 0.0549
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0189 0.2624 0.3078
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0641 1 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0362 0.5456 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.009 0.102 0.0549
Loa Loa (eye worm) glycogen phosphorylase 0.0111 0.1365 0.1873
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0189 0.2624 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0362 0.5456 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0362 0.5456 1
Echinococcus multilocularis glycogen phosphorylase 0.0111 0.1365 0.1168
Entamoeba histolytica glycogen phosphorylase, putative 0.0111 0.1365 0.4499
Trypanosoma brucei RNA helicase, putative 0.0154 0.2057 0.1641
Echinococcus multilocularis glycogen phosphorylase 0.0111 0.1365 0.1168
Chlamydia trachomatis glycogen phosphorylase 0.0111 0.1365 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0189 0.2624 1
Toxoplasma gondii hypothetical protein 0.0103 0.1236 0.5
Schistosoma mansoni glycogen phosphorylase 0.0111 0.1365 0.2011
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0189 0.2624 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0362 0.5456 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0303 0.4496 0.4496
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0189 0.2624 0.4851
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.009 0.102 0.0549
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0641 1 1
Schistosoma mansoni CREB-binding protein 2 0.0114 0.1407 0.2094
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0189 0.2624 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1113 nM Inhibition of human testicular microsomal Cytochrome P450 17A1 ChEMBL. 9379450
IC50 (binding) = 1113 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) = 54 % Percent inhibition of rat testicular microsomal Cytochrome P450 17A1 ChEMBL. 9379450
Inhibition (binding) = 54 % Percent inhibition of rat 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.

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