TDR Targets

Basic information

Technical information

TDR Targets ID: 1187757
Name: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,1 2-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11 ,12,14,15,16,17-tetradecahydro-1H-cyclopenta[ a]phenanthren-17-yl]pentanamide
MW: 391.587 | Formula: C24H41NO3
H donors: 3 H acceptors: 3 LogP: 4.27 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)N)C)C)C
InChi: 1S/C24H41NO3/c1-14(4-9-22(25)28)18-7-8-19-17-6-5-15-12-16(26)10-11-23(15,2)20(17)13-21(27)24(18,19)3/h14-21,26-27H,4-13H2,1-3H3,(H2,25,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChiKey: ZVCTWQGDLOOJGZ-LLQZFEROSA-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

(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeramide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	Probable lipase LipE	0.0035	0.0288	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0036	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0285	0.9791
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0889	0.185
Loa Loa (eye worm)	nuclear hormone receptor	0.0207	0.4426	0.4426
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0291	1
Brugia malayi	Nuclear hormone receptor E75	0.0207	0.4426	0.4426
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0288	0.0288
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0889	1
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0288	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0607	0.0607
Schistosoma mansoni	survival motor neuron protein	0.0047	0.057	0.0337
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0288	0.9864
Loa Loa (eye worm)	DR-78	0.0207	0.4426	0.4426
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0889	0.0622
Leishmania major	hypothetical protein, conserved	0.0035	0.0288	0.3236
Brugia malayi	nuclear receptor RXR	0.0232	0.5023	0.5023
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0207	0.4426	0.4426
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0288	0.0288
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0291	1
Loa Loa (eye worm)	hypothetical protein	0.0232	0.5023	0.5023
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0889	0.0664
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0607	0.0607
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0291	1
Brugia malayi	hypothetical protein	0.0035	0.0285	0.0285
Brugia malayi	hypothetical protein	0.0232	0.5023	0.5023
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0.0291	1
Schistosoma mansoni	alpha glucosidase	0.0035	0.0291	0.0051
Echinococcus granulosus	geminin	0.0167	0.3467	0.3275
Schistosoma mansoni	hypothetical protein	0.0035	0.0285	0.0045
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0291	1
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0207	0.4426	0.4263
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0047	0.057	0.057
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0036	0.0036
Onchocerca volvulus		0.0047	0.057	0.057
Echinococcus granulosus	lysosomal alpha glucosidase	0.0158	0.3243	0.3045
Brugia malayi	orphan nuclear receptor NR2E1	0.0207	0.4426	0.4426
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0207	0.4426	0.4426
Echinococcus multilocularis	geminin	0.0167	0.3467	0.3275
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0248	0.5411	0.5411
Brugia malayi	hypothetical protein	0.0229	0.4943	0.4943
Mycobacterium ulcerans	esterase/lipase LipP	0.0035	0.0288	0.3236
Echinococcus granulosus	tumor protein p63	0.0327	0.7299	0.722
Schistosoma mansoni	nuclear hormone receptor	0.0207	0.4426	0.4289
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0207	0.4426	0.4263
Onchocerca volvulus		0.0048	0.0598	0.0598
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0291	0.0291
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0065	0.1009	0.1009
Brugia malayi	hypothetical protein	0.0207	0.4426	0.4426
Echinococcus granulosus	nuclear receptor nhr 48	0.0207	0.4426	0.4263
Brugia malayi	nuclear receptor RXR	0.0207	0.4426	0.4426
Brugia malayi	tailless protein	0.0207	0.4426	0.4426
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0207	0.4426	0.4426
Brugia malayi	nuclear receptor NHR-88	0.0207	0.4426	0.4426
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0291	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0232	0.5023	0.5023
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0207	0.4426	0.4426
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0207	0.4426	0.4263
Entamoeba histolytica	hypothetical protein	0.0035	0.0285	0.9791
Entamoeba histolytica	hypothetical protein	0.0035	0.0285	0.9791
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0288	0.9864
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Schistosoma mansoni	nuclear receptor	0.0207	0.4426	0.4289
Leishmania major	hypothetical protein, conserved	0.0024	0.0036	0.0407
Schistosoma mansoni	dopamine-beta-monooxygenase	0.0132	0.2616	0.2434
Loa Loa (eye worm)	hypothetical protein	0.0132	0.2616	0.2616
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0291	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0285	0.0045
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0207	0.4426	0.4426
Mycobacterium tuberculosis	Probable esterase LipL	0.0035	0.0288	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0232	0.5023	0.5023
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Onchocerca volvulus		0.0091	0.1644	0.1644
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0291	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0291	1
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0889	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.3243	0.3045
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0158	0.3243	0.3243
Mycobacterium tuberculosis	Probable lipase LipD	0.0035	0.0288	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0232	0.5023	0.5023
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0035	0.0288	0.0599
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Loa Loa (eye worm)	hypothetical protein	0.0248	0.5411	0.5411
Echinococcus granulosus	thyroid hormone receptor alpha	0.0207	0.4426	0.4263
Schistosoma mansoni	zinc finger protein	0.0207	0.4426	0.4289
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0207	0.4426	0.4263
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0158	0.3243	0.3045
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0288	0.0288
Mycobacterium leprae	conserved hypothetical protein	0.0035	0.0288	1
Schistosoma mansoni	cellular tumor antigen P53	0.0048	0.0598	0.0366
Schistosoma mansoni	peptidyl-glycine monooxygenase	0.0248	0.5411	0.5298
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0207	0.4426	0.4426
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0207	0.4426	0.4263
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0288	0.0288
Schistosoma mansoni	peptidylglycine monooxygenase	0.0132	0.2616	0.2434
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0291	0.0006
Schistosoma mansoni	nuclear hormone receptor	0.0207	0.4426	0.4289
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Schistosoma mansoni	hypothetical protein	0.0167	0.3467	0.3306
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0291	0.0291
Trypanosoma brucei	glucosidase, putative	0.0035	0.0291	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0207	0.4426	0.4263
Brugia malayi	Nuclear hormone receptor-like 1	0.0232	0.5023	0.5023
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0232	0.5023	0.49
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0241	0.0241
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0889	0.0622
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0889	0.0664
Onchocerca volvulus		0.0207	0.4426	0.4426
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0889	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0229	0.4943	0.4794
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0241	0.0241
Mycobacterium tuberculosis	Probable lipase LipE	0.0035	0.0288	0.0599
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0291	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0288	0.2949
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0232	0.5023	0.4877
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein	0.0067	0.1056	0.1056
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0291	0.3275
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0598	0.0598
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0288	0.0599
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0288	0.0599
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0607	0.0607
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0207	0.4426	0.4263
Echinococcus granulosus	survival motor neuron protein 1	0.0229	0.4943	0.4794
Mycobacterium ulcerans	beta-lactamase	0.0035	0.0288	0.3236
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0889	1
Echinococcus granulosus	peptidyl glycine alpha amidating monooxygenase	0.0248	0.5411	0.5277
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0207	0.4426	0.4263
Echinococcus multilocularis	peptidyl glycine alpha amidating monooxygenase	0.0248	0.5411	0.5277
Echinococcus multilocularis	tumor protein p63	0.0327	0.7299	0.722
Entamoeba histolytica	hypothetical protein	0.0035	0.0285	0.9791
Echinococcus multilocularis	nuclear receptor nhr 48	0.0207	0.4426	0.4263
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0035	0.0288	0.3236
Mycobacterium ulcerans	hypothetical protein	0.0035	0.0288	0.3236
Brugia malayi	hypothetical protein	0.0232	0.5023	0.5023
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0288	0.0048
Brugia malayi	beta-lactamase	0.0035	0.0288	0.0288
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0288	0.0003
Brugia malayi	hypothetical protein	0.0207	0.4426	0.4426
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0288	0.9864
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0158	0.3243	0.3243
Mycobacterium ulcerans	lipase LipD	0.0035	0.0288	0.3236
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0207	0.4426	0.4289
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0232	0.5023	0.4877
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0889	1
Mycobacterium tuberculosis	Probable hydrolase	0.0035	0.0288	0.0599
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0288	0.0288
Schistosoma mansoni	hypothetical protein	0.0047	0.057	0.0337
Brugia malayi	conserved hypotetical protein	0.0207	0.4426	0.4426
Brugia malayi	hypothetical protein	0.0024	0.0036	0.0036
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0291	0.2989
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0288	0.0288
Mycobacterium tuberculosis	Conserved protein	0.0035	0.0288	0.0599
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0207	0.4426	0.4289
Brugia malayi	nuclear hormone receptor	0.0207	0.4426	0.4426
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0291	1
Schistosoma mansoni	nuclear receptor nhr-48	0.0207	0.4426	0.4289
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0035	0.0288	0.0599
Brugia malayi	beta-lactamase family protein	0.0035	0.0288	0.0288
Brugia malayi	Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein	0.0132	0.2616	0.2616
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0036	0.5
Onchocerca volvulus		0.0207	0.4426	0.4426
Schistosoma mansoni	hypothetical protein	0.0167	0.3467	0.3306
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Loa Loa (eye worm)	hypothetical protein	0.0232	0.5023	0.5023
Loa Loa (eye worm)	hypothetical protein	0.0232	0.5023	0.5023
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0207	0.4426	0.4263
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0288	0.0048
Schistosoma mansoni	alpha-glucosidase	0.0136	0.2715	0.2535
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0035	0.0288	0.0599
Schistosoma mansoni	alpha-glucosidase	0.0136	0.2715	0.2535
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Brugia malayi	beta-lactamase family protein	0.0035	0.0288	0.0288
Onchocerca volvulus		0.0035	0.0288	0.0288
Loa Loa (eye worm)	hypothetical protein	0.0207	0.4426	0.4426
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0232	0.5023	0.49
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0291	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0288	0.0003
Schistosoma mansoni	nuclear receptor	0.0207	0.4426	0.4289
Brugia malayi	nuclear hormone receptor family member odr-7	0.0207	0.4426	0.4426
Onchocerca volvulus		0.0035	0.0288	0.0288
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.4806	1
Brugia malayi	nuclear receptor NHR-67	0.0207	0.4426	0.4426
Brugia malayi	ecdysone receptor	0.0207	0.4426	0.4426
Loa Loa (eye worm)	hypothetical protein	0.0229	0.4943	0.4943
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0291	0.0006
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0607	0.0607
Onchocerca volvulus		0.0035	0.0288	0.0288
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0232	0.5023	0.5023
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0288	0.0288
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0291	1
Brugia malayi	Nuclear hormone receptor E75	0.0207	0.4426	0.4426

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL1253895

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1187757