TDR Targets

Basic information

Technical information

TDR Targets ID: 48659
Name: (3S,4R,5S)-5-(4-chlorophenyl)-2,2,4-trimethyl -1,3,4,5-tetrahydrochromeno[3,4-f]quinolin-3- ol
MW: 405.917 | Formula: C25H24ClNO2
H donors: 2 H acceptors: 1 LogP: 5.76 Rotable bonds: 1
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)[C@@H]1Oc2ccccc2c2c1c1c(cc2)NC([C@H]([C@@H]1C)O)(C)C
InChi: 1S/C25H24ClNO2/c1-14-21-19(27-25(2,3)24(14)28)13-12-18-17-6-4-5-7-20(17)29-23(22(18)21)15-8-10-16(26)11-9-15/h4-14,23-24,27-28H,1-3H3/t14-,23+,24+/m1/s1
InChiKey: NTYFVXJANQIJET-HMCSHOMXSA-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

(3S,4R,5S)-5-(4-chlorophenyl)-2,2,4-trimethyl-1,3,4,5-tetrahydro[1]benzopyrano[3,4-f]quinolin-3-ol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	progesterone receptor	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0014	0.2057	0.2057
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Onchocerca volvulus		0.0031	1	1
Echinococcus multilocularis	fibrillin 1	0.0014	0.2057	0.2057
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0031	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Schistosoma mansoni	egf-like domain protein	0.0014	0.2057	0.2057
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	1	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Echinococcus granulosus	aldo keto reductase	0.0031	1	1
Echinococcus multilocularis	aldo keto reductase	0.0031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0031	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Echinococcus granulosus	aldo keto reductase	0.0031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Schistosoma mansoni	aldo-keto reductase	0.0031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Onchocerca volvulus		0.0031	1	1
Onchocerca volvulus		0.0031	1	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0014	0.2057	0.2057
Trypanosoma brucei	aldo-keto reductase, putative	0.0031	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.2057	0.2057
Trypanosoma brucei	prostaglandin f synthase	0.0031	1	0.5
Onchocerca volvulus		0.0031	1	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0031	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.2057	0.2057
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0014	0.2057	0.2057
Onchocerca volvulus	Arrow homolog	0.0014	0.2057	0.2057
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.2057	0.2057
Loa Loa (eye worm)	hypothetical protein	0.0031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0014	0.2057	0.2057
Onchocerca volvulus		0.0031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Echinococcus multilocularis	Tolloid protein 1	0.0014	0.2057	0.2057
Echinococcus multilocularis	laminin	0.0014	0.2057	0.2057
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Schistosoma mansoni	aldo-keto reductase	0.0031	1	1
Mycobacterium ulcerans	oxidoreductase	0.0031	1	0.5
Echinococcus multilocularis	aldehyde reductase	0.0022	0.5915	0.5915
Loa Loa (eye worm)	oxidoreductase	0.0031	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	1	0.5
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0014	0.2057	0.2057
Entamoeba histolytica	aldose reductase, putative	0.0031	1	0.5
Entamoeba histolytica	aldose reductase, putative	0.0031	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	1	0.5
Giardia lamblia	Aldose reductase	0.0031	1	0.5
Schistosoma mansoni	pol-related	0.0031	1	1
Echinococcus granulosus	aldo keto reductase	0.0031	1	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0031	1	0.5
Entamoeba histolytica	aldose reductase, putative	0.0031	1	0.5
Giardia lamblia	Aldose reductase	0.0031	1	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Echinococcus multilocularis	aldo keto reductase	0.0031	1	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0031	1	1
Leishmania major	aldo-keto reductase-like protein	0.0031	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0014	0.2057	0.2057
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	1	0.5
Echinococcus granulosus	hypothetical protein	0.0031	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0014	0.2057	0.2057
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Echinococcus multilocularis	aldo keto reductase	0.0031	1	1
Echinococcus granulosus	aldehyde reductase	0.0022	0.5915	0.5915
Loa Loa (eye worm)	oxidoreductase	0.0031	1	1
Loa Loa (eye worm)	hypothetical protein	0.0014	0.2057	0.2057
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Toxoplasma gondii	aldose reductase, putative	0.0031	1	1
Loa Loa (eye worm)	oxidoreductase	0.0031	1	1
Echinococcus granulosus	laminin	0.0014	0.2057	0.2057
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0031	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0031	1	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0031	1	0.5
Leishmania major	prostaglandin f synthase, putative	0.0031	1	0.5
Brugia malayi	Fibulin-1 precursor	0.0014	0.2057	0.2057
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0031	1	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0031	1	1
Onchocerca volvulus		0.0031	1	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0031	1	1
Trypanosoma cruzi	aldo-keto reductase	0.0031	1	0.5
Loa Loa (eye worm)	oxidoreductase	0.0031	1	1
Echinococcus multilocularis	aldo keto reductase	0.0031	1	1
Echinococcus granulosus	Tolloid protein 1	0.0014	0.2057	0.2057

Activities

Activity type	Activity value	Assay description	Source	Reference
Efficacy (functional)	= 69 %	Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells	ChEMBL.	10212133
Efficacy (functional)	= 69 %	Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells	ChEMBL.	10212133
IC50 (functional)	= 3200 nM	Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells	ChEMBL.	10212133
IC50 (functional)	= 3200 nM	Antagonistic activity by cotransfection assay against human Progesterone receptor in CV-1 cells	ChEMBL.	10212133
Ki (binding)	> 500 nM	Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor	ChEMBL.	10212133
Ki (binding)	> 500 nM	Compound was evaluated for its binding affinity against baculovirus expressed Progesterone receptor	ChEMBL.	10212133

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: CHEMBL35431
PubChem: 10597442

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.

Detailed information for compound 48659