Detailed information for compound 189018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.492 | Formula: C27H25NO3
  • H donors: 1 H acceptors: 3 LogP: 4.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCC(=Cc2ccc(cc2)C(=O)O)CC1
  • InChi: 1S/C27H25NO3/c29-26(25(22-7-3-1-4-8-22)23-9-5-2-6-10-23)28-17-15-21(16-18-28)19-20-11-13-24(14-12-20)27(30)31/h1-14,19,25H,15-18H2,(H,30,31)
  • InChiKey: LXLNUFVWCZUJOZ-UHFFFAOYSA-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 steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2) Starlite/ChEMBL References
Rattus norvegicus Steroid 5-alpha-reductase 2 Starlite/ChEMBL References
Rattus norvegicus Steroid 5-alpha-reductase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica steroid 5-alpha reductase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania mexicana 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Get druggable targets OG5_128852 All targets in OG5_128852
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania infantum 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128852 All targets in OG5_128852
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative Get druggable targets OG5_128852 All targets in OG5_128852
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852
Leishmania donovani 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein Get druggable targets OG5_128852 All targets in OG5_128852

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase 1   259 aa 232 aa 26.3 %
Cryptosporidium hominis hypothetical protein Steroid 5-alpha-reductase 1   259 aa 236 aa 25.4 %
Cryptosporidium parvum steroid reductase like intregral membrane protein with 4x transmembrane domains and an ubiquitin domain at its N-terminus Steroid 5-alpha-reductase 1   259 aa 236 aa 25.4 %
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase 2   254 aa 211 aa 29.9 %
Trichomonas vaginalis conserved hypothetical protein Steroid 5-alpha-reductase 2   254 aa 238 aa 25.6 %
Brugia malayi Synaptic glycoprotein SC2 steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2) 254 aa 208 aa 28.9 %
Trypanosoma congolense 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase 1   259 aa 228 aa 25.9 %
Leishmania mexicana 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase 1   259 aa 226 aa 23.5 %
Plasmodium berghei 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase 1   259 aa 225 aa 28.0 %
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal Steroid 5-alpha-reductase 1   259 aa 241 aa 26.6 %
Plasmodium knowlesi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase 1   259 aa 225 aa 28.4 %
Babesia bovis 3-oxo-5-alpha-steroid 4-dehydrogenase family protein Steroid 5-alpha-reductase 1   259 aa 228 aa 25.4 %
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative Steroid 5-alpha-reductase 1   259 aa 225 aa 28.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0121 0.0084 0.032
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0566 0.098 0.3747
Schistosoma mansoni synaptic glycoprotein sc2 related 0.008 0 0.5
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0171 0.0183 0.5
Mycobacterium ulcerans DNA polymerase I 0.0171 0.0183 0.111
Mycobacterium ulcerans hypothetical protein 0.0566 0.098 1
Brugia malayi Telomerase reverse transcriptase 0.3666 0.7225 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0121 0.0084 0.032
Plasmodium falciparum telomerase reverse transcriptase 0.1378 0.2615 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0566 0.098 0.3747
Treponema pallidum DNA polymerase I (polA) 0.0171 0.0183 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1378 0.2615 1
Trypanosoma brucei telomerase reverse transcriptase 0.1378 0.2615 1
Giardia lamblia Telomerase catalytic subunit 0.1378 0.2615 1
Plasmodium vivax telomerase reverse transcriptase, putative 0.1378 0.2615 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1378 0.2615 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0566 0.098 1
Echinococcus granulosus synaptic glycoprotein sc2 0.008 0 0.5
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0171 0.0183 0.5
Loa Loa (eye worm) hypothetical protein 0.0566 0.098 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0566 0.098 0.3747
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0171 0.0183 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0566 0.098 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0566 0.098 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0566 0.098 0.1356
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0566 0.098 1
Chlamydia trachomatis DNA polymerase I 0.0171 0.0183 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0566 0.098 0.3541
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0566 0.098 0.3747
Schistosoma mansoni synaptic glycoprotein sc2 related 0.008 0 0.5
Echinococcus multilocularis synaptic glycoprotein sc2 0.008 0 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.008 0 0.5
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0121 0.0084 0.032
Leishmania major telomerase reverse transcriptase, putative 0.1378 0.2615 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0121 0.0084 0.032
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0121 0.0084 0.032
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1378 0.2615 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.008 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.37 uM Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP) ChEMBL. 12139451
IC50 (binding) = 0.37 uM Inhibition of Steroid 5-alpha-reductase type 2 of rat ventral prostate (RVP) ChEMBL. 12139451
IC50 (binding) = 0.53 uM Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue ChEMBL. 12139451
IC50 (binding) = 0.53 uM Inhibition of Steroid 5-alpha-reductase type 2 from human benign prostatic hyperplasia (BPH) tissue ChEMBL. 12139451
IC50 (binding) = 3.4 uM Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP) ChEMBL. 12139451
IC50 (binding) = 3.4 uM Inhibition of Steroid 5-alpha-reductase type I from rat ventral prostate (RVP) ChEMBL. 12139451
Inhibition (binding) = 26 % Inhibition of Steroid 5-alpha-reductase type I of human DU 145 prostatic tumor cell line, at 10 microM ChEMBL. 12139451
Inhibition (binding) = 26 % Inhibition of Steroid 5-alpha-reductase type I of human DU 145 prostatic tumor cell line, at 10 microM ChEMBL. 12139451

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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