TDR Targets

Basic information

Technical information

TDR Targets ID: 208066
Name: (4-tert-butylphenyl) 4-methyl-3-oxo-1,2,5,6-t etrahydropyrido[1,2-a]quinoline-8-carboxylate
MW: 389.487 | Formula: C25H27NO3
H donors: 0 H acceptors: 2 LogP: 5.43 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C1CCN2C(=C1C)CCc1c2ccc(c1)C(=O)Oc1ccc(cc1)C(C)(C)C
InChi: 1S/C25H27NO3/c1-16-21-11-5-17-15-18(6-12-22(17)26(21)14-13-23(16)27)24(28)29-20-9-7-19(8-10-20)25(2,3)4/h6-10,12,15H,5,11,13-14H2,1-4H3
InChiKey: LGVUDKNFOFWHMU-UHFFFAOYSA-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

4-methyl-3-oxo-1,2,5,6-tetrahydropyrido[1,2-a]quinoline-8-carboxylic acid (4-tert-butylphenyl) ester
3-keto-4-methyl-1,2,5,6-tetrahydropyrido[1,2-a]quinoline-8-carboxylic acid (4-tert-butylphenyl) ester

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
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	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
Mycobacterium ulcerans	hypothetical protein	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
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
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
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, 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
Leishmania mexicana	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
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
Loa Loa (eye worm)	hypothetical 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
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0077	0.0061	0.0114
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.029	0.2562	0.7127
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.0061	0.0171
Onchocerca volvulus		0.0281	0.246	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Toxoplasma gondii	3-oxo-5-alpha-steroid 4-dehydrogenase	0.0377	0.3591	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trypanosoma cruzi	hypothetical protein, conserved	0.0318	0.2895	0.8052
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Brugia malayi	3-oxo-5-alpha-steroid 4-dehydrogenase 1	0.0377	0.3591	0.9987
Plasmodium falciparum	phosphatidylinositol 3-kinase	0.0072	0	0.5
Brugia malayi	TspO/MBR family protein	0.0281	0.246	0.6843
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.0077	0.0061	0.0171
Echinococcus multilocularis	phosphatidylinositol 4 phosphate 3 kinase C2	0.0217	0.1707	0.1707
Trichomonas vaginalis	phopsphatidylinositol 3-kinase, drosophila, putative	0.0378	0.3595	1
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.0077	0.0061	0.0171
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0077	0.0061	0.0171
Trypanosoma brucei	3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative	0.0377	0.3591	1
Loa Loa (eye worm)	hypothetical protein	0.0281	0.246	0.5193
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.3591	0.9987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0281	0.246	0.5193
Loa Loa (eye worm)	phosphatidylinositol 3	0.0077	0.0061	0.013
Loa Loa (eye worm)	hypothetical protein	0.0217	0.1707	0.3603
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0129	0.0674	0.1874
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0077	0.0061	0.0114
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Brugia malayi	phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative	0.0155	0.0974	0.271
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0129	0.0674	0.1245
Echinococcus multilocularis	translocator protein	0.0281	0.246	0.246
Brugia malayi	hypothetical protein	0.0114	0.0492	0.1367
Echinococcus multilocularis	phosphatidylinositol 4,5 bisphosphate 3 kinase	0.0532	0.5411	0.5411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.3591	0.9987
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0077	0.0061	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0161	0.1047	0.221
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0077	0.0061	0.0171
Plasmodium vivax	phosphatidylinositol 3-kinase, putative	0.0072	0	0.5
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0077	0.0061	0.0171
Loa Loa (eye worm)	phosphatidylinositol 3	0.0077	0.0061	0.013
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.0103	0.0372	0.1034
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.0923	1	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative	0.0129	0.0674	0.1874
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0077	0.0061	0.0171
Leishmania major	phosphatidylinositol 3-kinase, putative	0.0077	0.0061	0.0171
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.0129	0.0674	0.1874
Giardia lamblia	Phosphoinositide-3-kinase, class 3	0.0083	0.0134	0.0398
Echinococcus granulosus	phosphatidylinositol 45 bisphosphate 3 kinase	0.0532	0.5411	0.5411
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0077	0.0061	0.0171
Entamoeba histolytica	phosphatidylinositol 3-kinase 1, putative	0.0352	0.3293	0.916
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0129	0.0674	0.1876
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0378	0.3595	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0103	0.0372	0.0785
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Echinococcus granulosus	translocator protein	0.0281	0.246	0.246
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0077	0.0061	0.0061
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.0077	0.0061	0.0171
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0129	0.0674	0.1874
Loa Loa (eye worm)	hypothetical protein	0.0377	0.3591	0.7579
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.016	0.1033	0.2873
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0077	0.0061	0.0061
Leishmania major	hypothetical protein, conserved	0.0344	0.3197	0.8903
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0077	0.0061	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0281	0.246	0.5193
Schistosoma mansoni	peripheral-type benzodiazepine receptor	0.0281	0.246	0.4546
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0077	0.0061	0.0061
Onchocerca volvulus		0.0281	0.246	0.5
Echinococcus granulosus	phosphatidylinositol 4 phosphate 3 kinase C2	0.0217	0.1707	0.1707
Trichomonas vaginalis	phosphatidylinositol 3-kinase class, putative	0.029	0.2562	0.7127
Schistosoma mansoni	phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K	0.0532	0.5411	1
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.3591	0.9987
Trypanosoma cruzi	phosphatidylinositol 3-kinase 2, putative	0.0378	0.3595	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0129	0.0674	0.1874
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0077	0.0061	0.0171
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0077	0.0061	0.0061
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.0378	0.3595	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0217	0.1707	0.4747
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Leishmania major	3-oxo-5-alpha-steroid 4-dehydrogenase-like protein	0.0377	0.3591	1
Trichomonas vaginalis	phosphatidylinositol 3-kinase catalytic subunit gamma, putative	0.0378	0.3595	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trypanosoma cruzi	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.3591	0.9987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0378	0.3595	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0378	0.3595	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0077	0.0061	0.0171
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0077	0.0061	0.0171
Trypanosoma cruzi	phosphatidylinositol 3-kinase vps34-like	0.0129	0.0674	0.1874
Entamoeba histolytica	steroid 5-alpha reductase, putative	0.0377	0.3591	0.9987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Trypanosoma cruzi	target of rapamycin kinase 3	0.0077	0.0061	0.0171
Trichomonas vaginalis	3-oxo-5-alpha-steroid 4-dehydrogenase, putative	0.0377	0.3591	0.9987
Trichomonas vaginalis	phosphatidylinositol kinase, putative	0.0129	0.0674	0.1874
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Onchocerca volvulus		0.0281	0.246	0.5
Onchocerca volvulus		0.0281	0.246	0.5
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0077	0.0061	0.0171
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0077	0.0061	0.0171
Mycobacterium ulcerans	hypothetical protein	0.0377	0.3591	1
Giardia lamblia	Phosphoinositide-3-kinase, catalytic, alpha polypeptide	0.0232	0.1889	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Entamoeba histolytica	phosphatidylinositol 3-kinase, putative	0.032	0.2922	0.8126
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0077	0.0061	0.0171
Loa Loa (eye worm)	hypothetical protein	0.0281	0.246	0.5193
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0077	0.0061	0.0171
Entamoeba histolytica	hypothetical protein	0.032	0.2922	0.8126
Loa Loa (eye worm)	phosphatidylinositol 3	0.0475	0.4738	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -6.25	Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]-testosterone.	ChEMBL.	15214782
IC50 (binding)	nM	Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells; la= low activity	ChEMBL.	15582428
IC50 (binding)	la 0 nM	Inhibitory concentration against human steroid 5-alpha-reductase 2 receptor expressed in CHO 1829 cells; la= low activity	ChEMBL.	15582428
IC50 (binding)	= 560 nM	Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]-testosterone.	ChEMBL.	15214782
IC50 (binding)	= 560 nM	Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells	ChEMBL.	15582428
IC50 (binding)	= 560 nM	Inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]-testosterone.	ChEMBL.	15214782
IC50 (binding)	= 560 nM	Inhibitory concentration against human steroid 5-alpha-reductase I receptor expressed in CHO 1827 cells	ChEMBL.	15582428
Log IC50 (binding)	= 6.25	Log of inhibitory concentration against human recombinant steroid 5-alpha-reductase type I in stably transfected chinese hamster ovary (CHO) 1827 cells using [3H]-testosterone.	ChEMBL.	15214782
logP (ADMET)	= 6.47	Partition coefficient (logP)	ChEMBL.	15214782

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: CHEMBL118824
PubChem: 11315272

Bibliographic References

2 literature references were 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 208066