TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 397.429 | Formula: C23H19N5O2
H donors: 0 H acceptors: 4 LogP: 3.54 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc2c(c1)nccc2O[C@@H](c1nnc2n1nc(cc2)c1ccccc1)C
InChi: 1S/C23H19N5O2/c1-15(30-21-12-13-24-20-14-17(29-2)8-9-18(20)21)23-26-25-22-11-10-19(27-28(22)23)16-6-4-3-5-7-16/h3-15H,1-2H3/t15-/m1/s1
InChiKey: FKNPFDGOZHGKTD-OAHLLOKOSA-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	MET proto-oncogene, receptor tyrosine kinase	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
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
Candida albicans	cytochrome P450 556	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
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	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
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
Trypanosoma brucei gambiense	cytochrome P450, putative	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
Leishmania mexicana	cytochrome p450-like protein	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 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
Trypanosoma cruzi	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
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	cytochrome P450, putative	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 infantum	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
Leishmania braziliensis	cytochrome p450-like protein	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
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
Onchocerca volvulus	Glutaminyl cyclase homolog	0.0057	0.0537	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0171	0.2195
Schistosoma mansoni	Fxna peptidase (M28 family)	0.0057	0.0537	0.0845
Echinococcus granulosus	glutaminyl peptide cyclotransferase	0.0057	0.0537	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0119	0.0119
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0057	0.0537	0.055
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0537	1
Brugia malayi	plexin A	0.0025	0.0163	0.3038
Onchocerca volvulus	Putative zinc finger protein	0.0021	0.012	0.2231
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0171	1
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0171	0.1237
Trypanosoma brucei	PA domain containing protein, putative	0.0021	0.012	0.2231
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0097	0.0097
Loa Loa (eye worm)	CYP4Cod1	0.0015	0.005	0.005
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0171	0.2195
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0.005	0.093
Brugia malayi	FXNA	0.0057	0.0537	1
Loa Loa (eye worm)	hypothetical protein	0.0583	0.6594	0.6594
Echinococcus granulosus	expressed protein	0.0021	0.012	0.2231
Loa Loa (eye worm)	PA domain-containing protein	0.0021	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0171	0.0171
Schistosoma mansoni	plexin	0.0012	0.0019	0.0029
Schistosoma mansoni	protease	0.0021	0.012	0.0189
Trypanosoma cruzi	cytochrome P450, putative	0.0015	0.005	0.093
Toxoplasma gondii	hypothetical protein	0.0057	0.0537	1
Trichomonas vaginalis	Clan MH, family M28, aminopeptidase S-like metallopeptidase	0.0057	0.0537	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0537	0.0537
Loa Loa (eye worm)	leucyl aminopeptidase	0.0057	0.0537	0.0537
Schistosoma mansoni	zinc finger protein	0.0021	0.012	0.0189
Echinococcus multilocularis	glutaminyl peptide cyclotransferase	0.0057	0.0537	0.055
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0057	0.0537	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0019	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.08	0.9101	0.9101
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0171	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0171	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0171	0.2481
Onchocerca volvulus	Fxna peptidase homolog	0.0057	0.0537	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0097	1
Onchocerca volvulus	Fxna peptidase homolog	0.0057	0.0537	1
Onchocerca volvulus		0.0057	0.0537	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.005	0.005
Brugia malayi	nicalin	0.0057	0.0537	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0171	0.318
Toxoplasma gondii	peptidase, M28 family protein	0.0057	0.0537	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0537	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0097	0.0172
Mycobacterium tuberculosis	Conserved protein	0.0057	0.0537	0.6522
Trypanosoma cruzi	glutaminyl cyclase, putative	0.0057	0.0537	1
Onchocerca volvulus		0.0021	0.0119	0.2218
Brugia malayi	Plexin repeat family protein	0.0021	0.0119	0.2218
Schistosoma mansoni	plexin	0.0021	0.0119	0.0188
Echinococcus multilocularis	endoplasmic reticulum metallopeptidase 1	0.0057	0.0537	0.055
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0097	1
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0015	0.005	0.0642
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0171	0.2195
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0171	0.0171
Toxoplasma gondii	hypothetical protein	0.0021	0.012	0.2231
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0097	0.0097
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0537	0.0537
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0171	0.2481
Echinococcus multilocularis	expressed protein	0.0021	0.012	0.0123
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0171	0.318
Brugia malayi	Cytochrome P450 family protein	0.0015	0.005	0.093
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0171	0.0171
Loa Loa (eye worm)	cytochrome P450 family protein	0.0015	0.005	0.005
Brugia malayi	leucyl aminopeptidase	0.0057	0.0537	1
Mycobacterium ulcerans	hypothetical protein	0.0057	0.0537	0.6902
Leishmania major	hypothetical protein, conserved	0.0057	0.0537	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0171	0.1237
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0001	0.0001
Schistosoma mansoni	glutaminyl-peptide cyclotransferase-related	0.0057	0.0537	0.0845
Echinococcus granulosus	plexin a4	0.0025	0.0163	0.3038
Mycobacterium ulcerans	lipoprotein aminopeptidase LpqL	0.0078	0.0778	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0171	0.2195
Onchocerca volvulus		0.0021	0.012	0.2231
Echinococcus multilocularis	e3 ubiquitin protein ligase RNF13	0.0021	0.012	0.0123
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.0537	1
Echinococcus granulosus	e3 ubiquitin protein ligase RNF13	0.0021	0.012	0.2231
Schistosoma mansoni	nicalin (M28 family)	0.0057	0.0537	0.0845
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0171	0.2195
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0097	0.0097
Echinococcus multilocularis	plexin a4	0.0025	0.0163	0.0167
Brugia malayi	Peptidase family M28 containing protein	0.0057	0.0537	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0057	0.0537	1
Echinococcus granulosus	er degradation enhancing alpha mannosidase	0.0021	0.012	0.2231
Trypanosoma brucei	cytochrome P450, putative	0.0015	0.005	0.093
Echinococcus multilocularis	er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha	0.0021	0.012	0.0123
Onchocerca volvulus		0.0025	0.0171	0.318
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0097	0.0097
Schistosoma mansoni	NAALADASE L peptidase (M28 family)	0.0562	0.6353	1
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0097	1
Leishmania major	glutaminyl cyclase, putative	0.0057	0.0537	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0171	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0171	0.2195
Mycobacterium tuberculosis	Probable lipoprotein aminopeptidase LpqL	0.0078	0.0778	1
Wolbachia endosymbiont of Brugia malayi	NAD-dependent DNA ligase, Lig	0.0011	0	0.5
Brugia malayi	Cytochrome P450 family protein	0.0015	0.005	0.093
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0097	0.1246
Brugia malayi	PA domain containing protein	0.0021	0.012	0.2231
Trypanosoma brucei	glutaminyl cyclase, putative	0.0057	0.0537	1
Schistosoma mansoni	glutaminyl cyclase (M28 family)	0.0057	0.0537	0.0845
Schistosoma mansoni	zinc finger protein	0.0021	0.012	0.0189
Loa Loa (eye worm)	plexin A	0.0025	0.0163	0.0163
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0537	0.0537
Treponema pallidum	DNA ligase (lig)	0.0011	0	0.5
Echinococcus multilocularis	n acetylated alpha linked acidic dipeptidase 2	0.0857	0.9759	1
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0171	0.2195
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0171	0.2195
Onchocerca volvulus	Fxna peptidase homolog	0.0057	0.0537	1
Echinococcus granulosus	endoplasmic reticulum metallopeptidase 1	0.0057	0.0537	1
Giardia lamblia	Replication factor C, subunit 1	0.0011	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0171	0.2481
Schistosoma mansoni	hypothetical protein	0.0012	0.0019	0.0029
Schistosoma mansoni	mannosyl-oligosaccharidealpha-12-mannosidase-r el ated	0.0021	0.012	0.0189
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0171	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0171	0.318

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 236 nM	Inhibition of c-Met by HTRF assay	ChEMBL.	19819693
IC50 (ADMET)	= 8.9 uM	Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH	ChEMBL.	19819693
IC50 (ADMET)	= 18 uM	Inhibition of human CYP3A4	ChEMBL.	19819693
Ratio IC50 (ADMET)	= 2	Selective ratio of human CYP3A4 IC50 to human CYP3A4 IC50 with pre-incubation	ChEMBL.	19819693

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: CHEMBL566253

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 1061062