TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 385.626 | Formula: C26H43NO
H donors: 1 H acceptors: 1 LogP: 8.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CC(CCCC(C1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)C=CC(=O)N2)C)C
InChi: 1S/C26H43NO/c1-17(2)7-6-8-18(3)20-10-11-21-19-9-12-23-26(5,16-14-24(28)27-23)22(19)13-15-25(20,21)4/h14,16-23H,6-13,15H2,1-5H3,(H,27,28)/t18?,19?,20?,21?,22?,23?,25-,26-/m1/s1
InChiKey: CQUZKGOGHZZCLP-GFPCDNBESA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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 1 (3-oxo-5 alpha-steroid delta 4-dehydrogenase alpha 1)	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0073	0.0067	0.0037
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.0637	0.7102
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.0029	0.0029
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0168	0.0245	0.0215
Giardia lamblia	Synaptic glycoprotein SC2	0.0053	0.003	0.5
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0377	0.0637	0.0969
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0052	0.0029	0.0025
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0085	0.009	0.006
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1071	0.1935	0.1912
Schistosoma mansoni	tyrosine kinase	0.0164	0.0237	0.0207
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0377	0.0637	0.0971
Brugia malayi	Protein kinase domain containing protein	0.0101	0.0119	0.0091
Echinococcus granulosus	dihydrofolate reductase	0.5383	1	1
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0029	0.0025
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0029	0.0025
Plasmodium falciparum	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0053	0.003	0.0042
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0085	0.009	0.006
Plasmodium vivax	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0053	0.003	0.0042
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1071	0.1935	0.1935
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0085	0.009	0.006
Loa Loa (eye worm)	hypothetical protein	0.0053	0.003	0.0026
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0052	0.0029	0.0025
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0052	0.0029	0.0025
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0377	0.0637	0.061
Brugia malayi	Synaptic glycoprotein SC2	0.0053	0.003	0.0001
Mycobacterium ulcerans	hypothetical protein	0.0377	0.0637	0.0633
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0101	0.0119	0.0089
Echinococcus granulosus	tyrosine kinase	0.0077	0.0075	0.0045
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0052	0.0029	0.0029
Echinococcus granulosus	epidermal growth factor receptor	0.0168	0.0245	0.0215
Mycobacterium ulcerans	hypothetical protein	0.0052	0.0029	0.0025
Onchocerca volvulus		0.0053	0.003	0.0008
Chlamydia trachomatis	dihydrofolate reductase	0.5383	1	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0077	0.0075	0.0045
Brugia malayi	hypothetical protein	0.051	0.0884	0.0858
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0029	0.0025
Echinococcus multilocularis		0.0095	0.0109	0.0079
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0085	0.009	0.006
Echinococcus granulosus	insulin receptor	0.0101	0.0119	0.0089
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0069	0.0059	0.0029
Loa Loa (eye worm)	hypothetical protein	0.0053	0.003	0.0026
Loa Loa (eye worm)	SRC-1	0.0085	0.009	0.0086
Mycobacterium tuberculosis	Hypothetical protein	0.051	0.0884	0.0884
Echinococcus multilocularis	epidermal growth factor receptor	0.031	0.0511	0.0482
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0085	0.009	0.006
Brugia malayi	SRC-1	0.0085	0.009	0.0062
Echinococcus granulosus	tyrosine protein kinase HCK	0.0069	0.0059	0.0029
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0077	0.0075	0.0045
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0085	0.009	0.006
Echinococcus granulosus	epidermal growth factor receptor	0.031	0.0511	0.0482
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0085	0.009	0.006
Brugia malayi	Furin-like cysteine rich region family protein	0.031	0.0511	0.0484
Echinococcus multilocularis	dihydrofolate reductase	0.5383	1	1
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.34	0.629	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0077	0.0075	0.0045
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0377	0.0637	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0052	0.0029	0.0025
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.34	0.629	1
Mycobacterium ulcerans	haloalkane dehalogenase	0.1804	0.3305	0.3302
Schistosoma mansoni	tyrosine kinase	0.0085	0.009	0.006
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0029	0.0025
Echinococcus granulosus	thymidylate synthase	0.1071	0.1935	0.191
Entamoeba histolytica	trans-2,3-enoyl-CoA reductase, putative	0.0053	0.003	0.0024
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0377	0.0637	0.0969
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0085	0.009	0.006
Brugia malayi	Dihydrofolate reductase	0.5383	1	1
Mycobacterium tuberculosis	Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase)	0.5383	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0085	0.009	0.006
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0085	0.009	0.006
Schistosoma mansoni	tyrosine kinase	0.0101	0.0119	0.0089
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.0637	0.0969
Echinococcus multilocularis	insulin receptor	0.0101	0.0119	0.0089
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0085	0.009	0.006
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0073	0.0067	0.0037
Plasmodium vivax	polyprenol reductase, putative	0.0053	0.003	0.0042
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0085	0.009	0.006
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1071	0.1935	0.191
Echinococcus multilocularis	thymidylate synthase	0.1071	0.1935	0.191
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.0637	0.0969
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0039	0.0004	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0377	0.0637	0.0633
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.34	0.629	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.0637	0.7102
Mycobacterium ulcerans	thymidylate synthase	0.1071	0.1935	0.1932
Loa Loa (eye worm)	dihydrofolate reductase	0.5383	1	1
Plasmodium falciparum	polyprenol reductase, putative	0.0053	0.003	0.0042
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.051	0.0884	0.1364
Mycobacterium ulcerans	acyl-CoA synthetase	0.0052	0.0029	0.0025
Loa Loa (eye worm)	TK/EGFR protein kinase	0.031	0.0511	0.0507
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0029	0.0025
Schistosoma mansoni	tyrosine kinase	0.0168	0.0245	0.0215
Schistosoma mansoni	tyrosine kinase	0.0101	0.0119	0.0089
Schistosoma mansoni	tyrosine kinase	0.0085	0.009	0.006
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0101	0.0119	0.0089
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0085	0.009	0.006
Entamoeba histolytica	protein kinase, putative	0.0069	0.0059	0.0504
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.34	0.629	1
Loa Loa (eye worm)	TK protein kinase	0.0077	0.0075	0.0071
Entamoeba histolytica	3-oxo-5-alpha-steroid 4-dehydrogenase domain-containing protein	0.0053	0.003	0.0024
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0085	0.009	0.006
Schistosoma mansoni	tyrosine kinase	0.031	0.0511	0.0482
Loa Loa (eye worm)	TK protein kinase	0.0069	0.0059	0.0055
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0077	0.0075	0.0045
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0085	0.009	0.006
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.0637	0.7102
Mycobacterium tuberculosis	Possible haloalkane dehalogenase DhaA (1-chlorohexane halidohydrolase)	0.1804	0.3305	0.3305
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0085	0.009	0.006
Schistosoma mansoni	dihydrofolate reductase	0.5383	1	1
Loa Loa (eye worm)	thymidylate synthase	0.1071	0.1935	0.1932
Entamoeba histolytica	hypothetical protein	0.0053	0.003	0.0024
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.34	0.629	1
Trichomonas vaginalis	conserved hypothetical protein	0.051	0.0884	1
Brugia malayi	thymidylate synthase	0.1071	0.1935	0.1912
Schistosoma mansoni	tyrosine kinase	0.0164	0.0237	0.0207
Onchocerca volvulus		0.1071	0.1935	1
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0085	0.009	0.006
Mycobacterium ulcerans	dihydrofolate reductase DfrA	0.5383	1	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0077	0.0075	0.0045
Schistosoma mansoni	tyrosine kinase	0.0168	0.0245	0.0215
Brugia malayi	protein-tyrosine kinase	0.0077	0.0075	0.0046
Schistosoma mansoni	tyrosine kinase	0.0164	0.0237	0.0207
Echinococcus multilocularis	epidermal growth factor receptor	0.0168	0.0245	0.0215
Mycobacterium leprae	DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE)	0.5383	1	1
Loa Loa (eye worm)	TK/INSR protein kinase	0.0101	0.0119	0.0115
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.34	0.629	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5 nM	Inhibition of type 1 steroid-5-alpha-reductase	ChEMBL.	7966146
IC50 (binding)	= 5 nM	Inhibition of type 1 steroid-5-alpha-reductase	ChEMBL.	7966146

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 217557