TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.431 | Formula: C23H21N3O3
H donors: 2 H acceptors: 2 LogP: 3.68 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1OC)c1c[nH]c2c1cc(cn2)c1cccc(c1)NC(=O)C
InChi: 1S/C23H21N3O3/c1-14(27)26-18-6-4-5-15(9-18)17-10-19-20(13-25-23(19)24-12-17)16-7-8-21(28-2)22(11-16)29-3/h4-13H,1-3H3,(H,24,25)(H,26,27)
InChiKey: NXCMMCKLONCPCK-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	v-kit Hardy-Zuckerman 4 feline sarcoma viral oncogene homolog	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	Get druggable targets OG5_132967	All targets in OG5_132967

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
Entamoeba histolytica	hypothetical protein	0.0036	0.0147	0.1641
Echinococcus multilocularis	expressed conserved protein	0.0092	0.0823	0.0687
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.0895	0.0759
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0261	0.2843	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.0895	0.1302
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0142	0.1413	0.1285
Loa Loa (eye worm)	hypothetical protein	0.0214	0.2284	0.3323
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0858	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.0204	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0895	0.1302
Onchocerca volvulus	Matrilysin homolog	0.0554	0.636	1
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0142	0.1413	1
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0142	0.1413	0.3945
Schistosoma mansoni	hypothetical protein	0.0041	0.0204	0.0177
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.0895	0.0759
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0101	0.0921	0.1339
Echinococcus granulosus	Niemann Pick C1 protein	0.0199	0.2099	0.1982
Loa Loa (eye worm)	hypothetical protein	0.0293	0.3232	0.4703
Echinococcus granulosus	sterol regulatory element binding protein	0.0101	0.0921	0.0785
Echinococcus granulosus	Protein patched homolog 1	0.0101	0.0921	0.0785
Loa Loa (eye worm)	hypothetical protein	0.0261	0.2843	0.4137
Schistosoma mansoni	patched 1	0.0101	0.0921	0.2411
Echinococcus multilocularis	protein dispatched 1	0.0106	0.0992	0.0858
Schistosoma mansoni	hypothetical protein	0.0304	0.3357	1
Brugia malayi	CHE-14 protein	0.0101	0.0921	0.1339
Schistosoma mansoni	hypothetical protein	0.0041	0.0204	0.0177
Onchocerca volvulus	Matrilysin homolog	0.0214	0.2284	0.3591
Echinococcus granulosus	macrophage colony stimulating factor 1 receptor	0.0668	0.7724	0.769
Brugia malayi	Matrixin family protein	0.0214	0.2284	0.3323
Brugia malayi	Matrixin family protein	0.0214	0.2284	0.3323
Brugia malayi	Hemopexin family protein	0.0304	0.3357	0.4884
Mycobacterium ulcerans	hydrolase	0.0261	0.2843	1
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0091	0.0807	0.2057
Onchocerca volvulus	Matrix metalloproteinase homolog	0.0475	0.5411	0.8508
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0142	0.1413	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0147	0.1641
Loa Loa (eye worm)	matrix metalloproteinase	0.0214	0.2284	0.3323
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0142	0.1413	0.1285
Brugia malayi	Matrixin family protein	0.0214	0.2284	0.3323
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0066	0.0512	0.5
Loa Loa (eye worm)	hypothetical protein	0.0214	0.2284	0.3323
Echinococcus granulosus	expressed conserved protein	0.0092	0.0823	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0142	0.1413	0.2056
Onchocerca volvulus		0.0304	0.3357	0.5278
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0261	0.2843	0.4137
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0158	0.1612	0.4564
Entamoeba histolytica	hypothetical protein	0.0036	0.0147	0.1641
Entamoeba histolytica	hypothetical protein	0.0036	0.0147	0.1641
Loa Loa (eye worm)	matrixin family protein	0.0475	0.5411	0.7872
Brugia malayi	Matrixin family protein	0.0214	0.2284	0.3323
Echinococcus multilocularis	sterol regulatory element binding protein	0.0101	0.0921	0.0785
Schistosoma mansoni	hypothetical protein	0.0041	0.0204	0.0177
Trichomonas vaginalis	conserved hypothetical protein	0.0101	0.0921	1
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0142	0.1413	0.2056
Loa Loa (eye worm)	matrixin family protein	0.0597	0.6873	1
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0142	0.1413	0.497
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0336	0.0489
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0142	0.1413	0.5
Echinococcus multilocularis	Niemann Pick C1 protein	0.0199	0.2099	0.1982
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0293	0.3232	0.9613
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.081	0.9426	0.9417
Brugia malayi	Matrixin family protein	0.0597	0.6873	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0142	0.1413	0.5
Brugia malayi	hypothetical protein	0.0036	0.0147	0.0214
Onchocerca volvulus		0.0214	0.2284	0.3591
Echinococcus multilocularis	protein patched	0.0101	0.0921	0.0785
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0098	0.0895	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0921	0.1339
Mycobacterium leprae	PROBABLE HYDROLASE	0.0261	0.2843	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 65.1 nM	Inhibition of c-KIT D816V mutant (unknown origin)	ChEMBL.	25004409
IC50 (binding)	= 1160 nM	Inhibition of wild type c-KIT (unknown origin)	ChEMBL.	25004409

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: CHEMBL3319466

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 922651