Detailed information for compound 236260

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.486 | Formula: C22H31NO3
  • H donors: 1 H acceptors: 3 LogP: 3.74 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O/N=C(/CC1CCC2C1(C)CCC1C2CC(=O)C2=CC(=O)CCC12C)\C
  • InChi: 1S/C22H31NO3/c1-13(23-26)10-14-4-5-17-16-12-20(25)19-11-15(24)6-8-22(19,3)18(16)7-9-21(14,17)2/h11,14,16-18,26H,4-10,12H2,1-3H3/b23-13+
  • InChiKey: FEMIUPGALVTKAK-YDZHTSKRSA-N  

Network

Hover on a compound node to display the structore

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 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1) Starlite/ChEMBL References
Homo sapiens steroid-5-alpha-reductase, alpha polypeptide 2 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 2) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) 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
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
Trypanosoma cruzi 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
Leishmania braziliensis 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
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
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, 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
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, 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
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
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
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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2278 1 1
Mycobacterium ulcerans thymidylate synthase 0.0159 0.0267 0.0267
Leishmania major dihydrofolate reductase-thymidylate synthase 0.103 0.4267 1
Mycobacterium ulcerans hypothetical protein 0.0377 0.127 0.127
Brugia malayi thymidylate synthase 0.0159 0.0267 0.0267
Loa Loa (eye worm) hypothetical protein 0.0377 0.127 0.127
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.127 0.2977
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0377 0.127 0.2977
Echinococcus multilocularis dihydrofolate reductase 0.2278 1 1
Echinococcus multilocularis thymidylate synthase 0.0159 0.0267 0.0267
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.103 0.4267 1
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0377 0.127 0.127
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.103 0.4267 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2278 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2278 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.103 0.4267 1
Chlamydia trachomatis dihydrofolate reductase 0.2278 1 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0159 0.0267 0.0267
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0377 0.127 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.103 0.4267 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0159 0.0267 0.0267
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.127 1
Schistosoma mansoni dihydrofolate reductase 0.2278 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.127 1
Treponema pallidum folylpolyglutamate synthetase (folC) 0.0101 0 0.5
Brugia malayi Dihydrofolate reductase 0.2278 1 1
Echinococcus granulosus dihydrofolate reductase 0.2278 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.127 1
Onchocerca volvulus 0.0159 0.0267 1
Loa Loa (eye worm) dihydrofolate reductase 0.2278 1 1
Echinococcus granulosus thymidylate synthase 0.0159 0.0267 0.0267
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.103 0.4267 1
Loa Loa (eye worm) thymidylate synthase 0.0159 0.0267 0.0267
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0377 0.127 0.2977
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0377 0.127 0.2977
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0377 0.127 0.2977
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0159 0.0267 0.0267

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) uM Inhibition of Cytochrome P450 17 of human testicular microsome at 125 uM progesterone; No inhibition ChEMBL. 11063622
IC50 (binding) uM Inhibition of Cytochrome P450 17 from rat testicular microsome at 125 uM progesterone; No inhibition ChEMBL. 11063622
IC50 (binding) 0 uM Inhibition of Cytochrome P450 17 from rat testicular microsome at 125 uM progesterone; No inhibition ChEMBL. 11063622
IC50 (binding) 0 uM Inhibition of Cytochrome P450 17 of human testicular microsome at 125 uM progesterone; No inhibition ChEMBL. 11063622
IC50 (binding) = 0.43 uM Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone ChEMBL. 11063622
IC50 (binding) = 0.43 uM Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type 2 from human BPH tissue at 210 nM of testosterone ChEMBL. 11063622
IC50 (binding) = 0.86 uM Inhibition of Human steroid 5-alpha-reductase type II expressed in HEK293 cells ChEMBL. 11063622
IC50 (binding) = 0.86 uM Inhibition of Human steroid 5-alpha-reductase type II expressed in HEK293 cells ChEMBL. 11063622
IC50 (binding) = 0.9 uM Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione ChEMBL. 11063622
IC50 (binding) = 0.9 uM Evaluated for the inhibitory activity against human steroid 5-alpha-reductase type I in human DU-145 cell assay at 5 nM of androstenedione ChEMBL. 11063622
IC50 (binding) = 2.9 uM Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells ChEMBL. 11063622
IC50 (binding) = 2.9 uM Inhibition of Human steroid 5-alpha-reductase type I expressed in HEK293 cells ChEMBL. 11063622

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.