TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 299.752 | Formula: C17H14ClNO2
H donors: 0 H acceptors: 1 LogP: 4.3 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1cncc(c1)c1ccc2c(c1Cl)cc(cc2)OC
InChi: 1S/C17H14ClNO2/c1-20-13-5-3-11-4-6-15(17(18)16(11)8-13)12-7-14(21-2)10-19-9-12/h3-10H,1-2H3
InChiKey: VEDXLNFHAQEVMU-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	cytochrome P450, family 11, subfamily B, polypeptide 2	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 19, subfamily A, polypeptide 1	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 11, subfamily B, polypeptide 1	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 17, subfamily A, polypeptide 1	Starlite/ChEMBL	References
Homo sapiens	cytochrome P450, family 3, subfamily A, polypeptide 4	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	Os02g0824100 protein, related	Get druggable targets OG5_134469	All targets in OG5_134469
Leishmania infantum	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania donovani	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania mexicana	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Toxoplasma gondii	cytochrome p450 superfamily protein	Get druggable targets OG5_134469	All targets in OG5_134469
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 56	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	cytochrome P450 556	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Brugia malayi	Cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma congolense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania major	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma cruzi	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA	Get druggable targets OG5_126554	All targets in OG5_126554
Leishmania braziliensis	cytochrome p450-like protein	Get druggable targets OG5_126554	All targets in OG5_126554
Candida albicans	similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei gambiense	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	CYP4Cod1	Get druggable targets OG5_126554	All targets in OG5_126554
Loa Loa (eye worm)	cytochrome P450 family protein	Get druggable targets OG5_126554	All targets in OG5_126554
Trypanosoma brucei	cytochrome P450, putative	Get druggable targets OG5_126554	All targets in OG5_126554

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Trypanosoma cruzi	cytochrome P450, putative	cytochrome P450, family 19, subfamily A, polypeptide 1	503 aa	425 aa	18.8 %
Brugia malayi	Cytochrome P450 family protein	cytochrome P450, family 17, subfamily A, polypeptide 1	508 aa	468 aa	25.2 %
Brugia malayi	cytochrome P450	cytochrome P450, family 3, subfamily A, polypeptide 4	502 aa	492 aa	24.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.1381	1
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0064	0	0.5
Leishmania major	protein kinase, putative	0.0064	0	0.5
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0064	0	0.5
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0064	0	0.5
Echinococcus multilocularis	G protein coupled receptor kinase 1	0.2184	0.8367	0.8367
Echinococcus granulosus	A kinase anchor protein 10 mitochondrial	0.0414	0.1381	0.1381
Echinococcus granulosus	regulator of G protein signaling 3	0.0414	0.1381	0.1381
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0414	0.1381	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0414	0.1381	0.1381
Schistosoma mansoni	regulator of G protein signaling	0.0414	0.1381	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0414	0.1381	0.1381
Schistosoma mansoni	regulator of G protein signaling 17 19 20 (rgs17 19 20)	0.0414	0.1381	0.1381
Echinococcus multilocularis	regulator of G protein signaling 3	0.0414	0.1381	0.1381
Echinococcus granulosus	regulator of G protein signaling 3	0.0414	0.1381	0.1381
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0064	0	0.5
Echinococcus multilocularis	G protein coupled receptor kinase 6	0.147	0.5551	0.5551
Schistosoma mansoni	regulator of G protein signaling	0.0414	0.1381	0.1381
Brugia malayi	hypothetical protein	0.0414	0.1381	0.1923
Echinococcus multilocularis	axis inhibition protein axin	0.0414	0.1381	0.1381
Echinococcus multilocularis	beta adrenergic receptor kinase	0.2598	1	1
Echinococcus granulosus	axis inhibition protein axin	0.0414	0.1381	0.1381
Schistosoma mansoni	axis inhibition protein axin	0.0414	0.1381	0.1381
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.1381	1
Loa Loa (eye worm)	G protein signaling regulator EGL-10	0.0414	0.1381	0.1381
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0064	0	0.5
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0064	0	0.5
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.1884	0.7184	1
Echinococcus granulosus	Regulator of G protein signaling 20	0.0414	0.1381	0.1381
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0414	0.1381	0.1923
Trypanosoma cruzi	Protein kinase B	0.0064	0	0.5
Trypanosoma cruzi	NIMA-related kinase, putative	0.0064	0	0.5
Loa Loa (eye worm)	PXA domain-containing protein	0.0414	0.1381	0.1381
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0064	0	0.5
Brugia malayi	regulator of G-protein signaling egl-10	0.0414	0.1381	0.1923
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.1381	1
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.1381	1
Leishmania major	protein kinase, putative	0.0064	0	0.5
Loa Loa (eye worm)	G protein-coupled receptor kinase 1	0.147	0.5551	0.5551
Brugia malayi	A-kinase anchor protein 10, precursor	0.0414	0.1381	0.1923
Trypanosoma brucei	protein kinase, putative	0.0064	0	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0414	0.1381	0.1381
Trypanosoma cruzi	NIMA-related kinase, putative	0.0064	0	0.5
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0064	0	0.5
Schistosoma mansoni	regulator of G protein signaling 3 rgs3	0.0414	0.1381	0.1381
Echinococcus multilocularis	Regulator of G protein signaling 20	0.0414	0.1381	0.1381
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0064	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 3	0.0414	0.1381	0.1381
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.1381	1
Echinococcus multilocularis	regulator of G protein signaling	0.0414	0.1381	0.1381
Echinococcus granulosus	regulator of G protein signaling 7	0.0414	0.1381	0.1381
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0064	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.2598	1	1
Schistosoma mansoni	axis inhibition protein axin	0.0414	0.1381	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0414	0.1381	0.1381
Leishmania major	serine/threonine-protein kinase a, putative	0.0064	0	0.5
Schistosoma mansoni	regulator of G protein signaling	0.0414	0.1381	0.1381
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.147	0.5551	0.5551
Echinococcus multilocularis	A kinase anchor protein 10, mitochondrial	0.0414	0.1381	0.1381
Brugia malayi	Probable G protein-coupled receptor kinase F19C6.1, putative	0.147	0.5551	0.7726
Leishmania major	folate/biopterin transporter, putative	0.0064	0	0.5
Echinococcus granulosus	G protein coupled receptor kinase 1	0.2184	0.8367	0.8367
Schistosoma mansoni	serine/threonine protein kinase	0.2598	1	1
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0064	0	0.5
Entamoeba histolytica	hypothetical protein	0.0414	0.1381	1
Loa Loa (eye worm)	hypothetical protein	0.0414	0.1381	0.1381
Loa Loa (eye worm)	hypothetical protein	0.0414	0.1381	0.1381
Schistosoma mansoni	regulator of G protein signaling	0.0414	0.1381	0.1381
Echinococcus multilocularis	expressed protein	0.0414	0.1381	0.1381
Loa Loa (eye worm)	AGC/GRK/BARK protein kinase	0.2598	1	1
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0064	0	0.5
Echinococcus multilocularis	regulator of G protein signaling 7	0.0414	0.1381	0.1381
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0064	0	0.5
Echinococcus granulosus	regulator of G protein signaling 7	0.0414	0.1381	0.1381
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0064	0	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.1884	0.7184	0.7184
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0064	0	0.5
Loa Loa (eye worm)	RGS-3 protein	0.0414	0.1381	0.1381
Echinococcus granulosus	[G-protein-coupledreceptor] kinase	0.147	0.5551	0.5551
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0064	0	0.5
Brugia malayi	Regulator of G protein signaling domain containing protein	0.0414	0.1381	0.1923
Echinococcus multilocularis	axis inhibition protein axin	0.0414	0.1381	0.1381
Brugia malayi	hypothetical protein	0.0414	0.1381	0.1923
Brugia malayi	regulator of G-protein signaling rgs-7	0.0414	0.1381	0.1923
Brugia malayi	PXA domain containing protein	0.0414	0.1381	0.1923
Entamoeba histolytica	hypothetical protein	0.0414	0.1381	1
Trichomonas vaginalis	conserved hypothetical protein	0.0414	0.1381	1
Entamoeba histolytica	hypothetical protein	0.0414	0.1381	1
Trichomonas vaginalis	regulator of G protein signaling 5, rgs5, putative	0.0414	0.1381	1
Schistosoma mansoni	z-protein (S1r protein)	0.0414	0.1381	0.1381
Echinococcus granulosus	axis inhibition protein axin	0.0414	0.1381	0.1381
Toxoplasma gondii	cytochrome p450 superfamily protein	0.093	0.342	1
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0064	0	0.5
Loa Loa (eye worm)	AGC/GRK/GRK protein kinase	0.1884	0.7184	0.7184
Loa Loa (eye worm)	hypothetical protein	0.0414	0.1381	0.1381
Echinococcus multilocularis	regulator of G protein signaling 7	0.0414	0.1381	0.1381
Echinococcus granulosus	expressed protein	0.0414	0.1381	0.1381
Brugia malayi	PXA domain containing protein	0.0414	0.1381	0.1923
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0064	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 24 nM	Inhibition of human CYP11B2 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate	ChEMBL.	23859149
IC50 (binding)	= 94 nM	Inhibition of human CYP17 expressed in Escherichia coli using 1,2[3H]-progesterone as substrate in presence of NADPH	ChEMBL.	23859149
IC50 (binding)	= 447 nM	Inhibition of human CYP11B1 expressed in hamster V79MZh cells using [1,2-3H]-11-deoxycorticosterone as substrate	ChEMBL.	23859149
IC50 (binding)	> 2000 nM	Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method	ChEMBL.	23859149
IC50 (ADMET)	> 10000 nM	Inhibition of recombinant CYP3A4 (unknown origin) expressed in baculovirus-infected insect microsomes	ChEMBL.	23859149

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: CHEMBL2420681

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 1771005