Detailed information for compound 31721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 509.122 | Formula: C31H41ClN2O2
  • H donors: 1 H acceptors: 2 LogP: 6.96 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)N(C(=O)[C@H]1CCC2[C@]1(C)CCC1C2CNC2=C(C(=O)CC[C@]12C)C)C1CCCC1
  • InChi: 1S/C31H41ClN2O2/c1-19-27(35)15-17-31(3)25-14-16-30(2)24(23(25)18-33-28(19)31)12-13-26(30)29(36)34(21-6-4-5-7-21)22-10-8-20(32)9-11-22/h8-11,21,23-26,33H,4-7,12-18H2,1-3H3/t23?,24?,25?,26-,30+,31-/m1/s1
  • InChiKey: HCXSUZWCTCKJCT-GIDNVIJNSA-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
Homo sapiens steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) Starlite/ChEMBL References
Homo sapiens hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 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
Mycobacterium ulcerans hypothetical protein 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
Leishmania infantum 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
Entamoeba histolytica steroid 5-alpha reductase, putative 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 braziliensis 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 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 brucei gambiense 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 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
Loa Loa (eye worm) hypothetical protein 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
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei NAD(P)-dependent steroid dehydrogenase protein, putative hydroxy-delta-5-steroid dehydrogenase, 3 beta- and steroid delta-isomerase 1 373 aa 365 aa 24.4 %
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative steroid-5-alpha-reductase, alpha polypeptide 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) 259 aa 254 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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.7809 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0053 0 0.5
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0377 0.7809 0.7809
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0377 0.7809 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0377 0.7809 0.7809
Loa Loa (eye worm) hypothetical protein 0.0468 1 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0053 0 0.5
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0377 0.7809 0.7809
Trypanosoma brucei adenosine kinase, putative 0.0468 1 1
Mycobacterium leprae Probable adenosine kinase adk 0.0053 0 0.5
Trypanosoma cruzi adenosine kinase, putative 0.0468 1 1
Mycobacterium ulcerans hypothetical protein 0.0377 0.7809 1
Toxoplasma gondii kinase, pfkB family protein 0.0468 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.7809 1
Schistosoma mansoni adenosine kinase 0.0468 1 1
Leishmania major adenosine kinase, putative 0.0468 1 1
Onchocerca volvulus 0.0415 0.8714 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.7809 0.7809
Echinococcus granulosus adenosine kinase 0.0468 1 1
Mycobacterium tuberculosis Adenosine kinase 0.0053 0 0.5
Schistosoma mansoni adenosine kinase 0.0468 1 1
Giardia lamblia Ribokinase 0.0053 0 0.5
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.7809 0.7809
Trypanosoma cruzi adenosine kinase, putative 0.0468 1 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0377 0.7809 0.7809
Trypanosoma brucei adenosine kinase, putative 0.0468 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.7809 1
Loa Loa (eye worm) hypothetical protein 0.0377 0.7809 0.7809
Echinococcus multilocularis adenosine kinase 0.0468 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 0.1 nM Binding affinity for human 5alpha reductase 2 isozyme ChEMBL. 9135028
IC50 (binding) < 0.1 nM Inhibitory activity measured on human steroid 5-alpha-reductase type 2 ChEMBL. 7629802
IC50 (binding) < 0.1 nM Binding affinity for human 5alpha reductase 2 isozyme ChEMBL. 9135028
IC50 (binding) < 0.1 nM Inhibitory activity measured on human steroid 5-alpha-reductase type 2 ChEMBL. 7629802
Ki (binding) = 0.3 nM Binding affinity for human 5 alpha reductase 1 isozyme ChEMBL. 9135028
Ki (binding) = 0.3 nM Inhibition of recombinant steroid 5-alpha-reductase type I ChEMBL. 7629802
Ki (binding) = 0.3 nM Binding affinity for human 5 alpha reductase 1 isozyme ChEMBL. 9135028
Ki (binding) = 0.3 nM Inhibition of recombinant steroid 5-alpha-reductase type I ChEMBL. 7629802
Ki (binding) = 160 nM Binding affinity for 3-beta-hydroxysteroid dehydrogenase ChEMBL. 9135028
Ki (binding) = 160 nM Inhibition of recombinant human adrenal 3-beta-hydroxy-delta-5-steroid dehydrogenase ChEMBL. 7629802
Ki (binding) = 160 nM Binding affinity for 3-beta-hydroxysteroid dehydrogenase ChEMBL. 9135028

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

2 literature references were collected for this gene.

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