TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.874 | Formula: C23H18ClN5O2
H donors: 2 H acceptors: 4 LogP: 4.1 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1Nc1nccc(n1)c1cccnc1)C(=O)Nc1cccc(c1)Cl
InChi: 1S/C23H18ClN5O2/c1-31-21-8-7-15(22(30)27-18-6-2-5-17(24)13-18)12-20(21)29-23-26-11-9-19(28-23)16-4-3-10-25-14-16/h2-14H,1H3,(H,27,30)(H,26,28,29)
InChiKey: NMMIVVLEPHGUEV-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	breakpoint cluster region	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	active breakpoint cluster region	Get druggable targets OG5_131841	All targets in OG5_131841
Echinococcus multilocularis	active breakpoint cluster region	Get druggable targets OG5_131841	All targets in OG5_131841

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	alpha/beta hydrolase fold protein, putative	0.0078	0.0072	1
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0127	0.016	0.0386
Onchocerca volvulus		0.2374	0.4138	1
Leishmania major	hypothetical protein, conserved	0.2374	0.4138	1
Leishmania major	hydrolase, alpha/beta fold family, putative	0.0078	0.0072	0.014
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0072	0.0175
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0072	0.0175
Echinococcus granulosus	lysosomal acid lipase:cholesteryl ester	0.0078	0.0072	0.014
Trypanosoma cruzi	hydrolase-like protein, putative	0.0078	0.0072	0.0175
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0078	0.0072	0.014
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0072	0.2339
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.0078	0.0072	0.014
Trypanosoma cruzi	hydrolase, alpha/beta fold family, putative	0.0078	0.0072	0.0175
Plasmodium falciparum	epoxide hydrolase 1	0.0078	0.0072	0.2339
Plasmodium falciparum	alpha/beta hydrolase, putative	0.0184	0.0261	1
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0127	0.016	0.0351
Trichomonas vaginalis	lipase containing protein, putative	0.2374	0.4138	1
Trypanosoma brucei	lipase domain protein, putative	0.2374	0.4138	1
Loa Loa (eye worm)	phospholipase/Carboxylesterase	0.0059	0.0039	0.0059
Onchocerca volvulus		0.0045	0.0015	0.0036
Echinococcus multilocularis	active breakpoint cluster region	0.0122	0.015	0.0329
Trypanosoma cruzi	hypothetical protein, conserved	0.0045	0.0015	0.0036
Brugia malayi	Phospholipase/Carboxylesterase family protein	0.0059	0.0039	0.0059
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0078	0.0072	0.014
Echinococcus multilocularis	abhydrolase domain containing protein 16A	0.0078	0.0072	0.014
Echinococcus granulosus	acyl protein thioesterase 12	0.0059	0.0039	0.0059
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0072	0.2339
Echinococcus multilocularis	abhydrolase domain containing protein 11	0.0184	0.0261	0.0598
Trichomonas vaginalis	lipase containing protein, putative	0.2374	0.4138	1
Brugia malayi	Lipase family protein	0.2374	0.4138	1
Brugia malayi	UPF0017 protein CG3488	0.0078	0.0072	0.014
Trichomonas vaginalis	valacyclovir hydrolase, putative	0.0078	0.0072	0.014
Trypanosoma cruzi	hypothetical protein, conserved	0.0045	0.0015	0.0036
Echinococcus granulosus	acyl protein thioesterase 1	0.0059	0.0039	0.0059
Trypanosoma cruzi	hypothetical protein, conserved	0.0045	0.0015	0.0036
Mycobacterium leprae	Possible short-chain dehydrogenase EphD	0.0078	0.0072	0.5
Echinococcus granulosus	sn1 specific diacylglycerol lipase beta	0.2374	0.4138	1
Giardia lamblia	ENC6 protein	0.0078	0.0072	1
Trypanosoma brucei	lysophospholipase, putative	0.0059	0.0039	0.0059
Mycobacterium tuberculosis	4,9-DHSA hydrolase	0.5608	0.9862	1
Plasmodium vivax	alpha/beta hydrolase, putative	0.0184	0.0261	1
Onchocerca volvulus		0.0045	0.0015	0.0036
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0078	0.0072	0.014
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0078	0.0072	0.014
Echinococcus granulosus	abhydrolase domain containing protein 11	0.0184	0.0261	0.0598
Echinococcus multilocularis	acyl protein thioesterase 1	0.0059	0.0039	0.0059
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Loa Loa (eye worm)	abhydrolase domain-containing protein 2	0.0078	0.0072	0.014
Leishmania major	serine peptidase, putative,serine peptidase, Clan SC, Family S9D	0.0078	0.0072	0.014
Schistosoma mansoni	hydrolase	0.0078	0.0072	0.2339
Brugia malayi	Hypothetical 54.7 kDa protein F37A4.1 in chromosome III	0.0078	0.0072	0.014
Leishmania major	hydrolase-like protein,esterase-like protein	0.0078	0.0072	0.014
Mycobacterium tuberculosis	Possible hydrolase	0.0127	0.016	0.0089
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.0059	0.0039	0.0981
Schistosoma mansoni	family S33 non-peptidase homologue (S33 family)	0.0184	0.0261	1
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Trichomonas vaginalis	hydrolase, putative	0.0078	0.0072	0.014
Toxoplasma gondii	hydrolase, alpha/beta fold family protein	0.0127	0.016	1
Trypanosoma cruzi	lysophospholipase, putative	0.0059	0.0039	0.0094
Brugia malayi	hydrolase, alpha/beta fold family protein	0.0078	0.0072	0.014
Wolbachia endosymbiont of Brugia malayi	esterase	0.0059	0.0039	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0078	0.0072	0.0175
Leishmania major	hypothetical protein, conserved	0.0078	0.0072	0.014
Onchocerca volvulus	Lipase homolog	0.0078	0.0072	0.0175
Leishmania major	hydrolase, alpha/beta fold family-like protein	0.0078	0.0072	0.014
Mycobacterium tuberculosis	Probable haloalkane dehalogenase	0.0098	0.0108	0.0037
Loa Loa (eye worm)	ab-hydrolase associated lipase region family protein	0.0078	0.0072	0.014
Mycobacterium leprae	POSSIBLE SECRETED PROTEASE	0.0078	0.0072	0.5
Trypanosoma cruzi	hydrolase-like protein	0.0078	0.0072	0.0175
Leishmania major	lysophospholipase, putative	0.0059	0.0039	0.0059
Trypanosoma cruzi	lysophospholipase, putative	0.0059	0.0039	0.0094
Trypanosoma cruzi	Triglyceride lipase, putative	0.0045	0.0015	0.0036
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.0059	0.0039	0.0981
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Onchocerca volvulus	Lipase homolog	0.0078	0.0072	0.0175
Mycobacterium ulcerans	hydrolase	0.0127	0.016	0.0088
Toxoplasma gondii	phospholipase/carboxylesterase	0.0059	0.0039	0.1671
Toxoplasma gondii	alpha/beta hydrolase, putative	0.0078	0.0072	0.3985
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.0078	0.0072	0.014
Echinococcus granulosus	abhydrolase domain containing protein	0.0078	0.0072	0.014
Echinococcus multilocularis	sn1 specific diacylglycerol lipase beta	0.2374	0.4138	1
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0078	0.0072	0.014
Mycobacterium leprae	POSSIBLE EPOXIDE HYDROLASE EPHE (EPOXIDE HYDRATASE) (ARENE-OXIDE HYDRATASE)	0.0078	0.0072	0.5
Leishmania major	hypothetical protein, conserved	0.0127	0.016	0.0351
Trypanosoma cruzi	hypothetical protein, conserved	0.2374	0.4138	1
Chlamydia trachomatis	lysophospholipase esterase	0.0059	0.0039	0.5
Toxoplasma gondii	homoserine O-acetyltransferase, putative	0.0078	0.0072	0.3985
Trypanosoma cruzi	hydrolase-like protein, putative	0.0078	0.0072	0.0175
Plasmodium vivax	hypothetical protein, conserved	0.0078	0.0072	0.2339
Entamoeba histolytica	alpha/beta hydrolase domain protein, putative	0.0078	0.0072	1
Brugia malayi	alpha/beta hydrolase	0.0078	0.0072	0.014
Trypanosoma cruzi	Alpha/beta hydrolase family, putative	0.0127	0.016	0.0386
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0072	0.014
Brugia malayi	Alpha/beta hydrolase	0.0078	0.0072	0.014
Leishmania major	hydrolase-like protein	0.0078	0.0072	0.014
Mycobacterium tuberculosis	Probable oxidoreductase	0.0098	0.0108	0.0037
Mycobacterium tuberculosis	Conserved protein	0.0098	0.0108	0.0037
Trypanosoma brucei	hydrolase, alpha/beta fold family, putative	0.0078	0.0072	0.014
Onchocerca volvulus	Epoxide hydrolase 1 homolog	0.0078	0.0072	0.0175
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0078	0.0072	0.014
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Trypanosoma cruzi	lipase domain protein, putative	0.0045	0.0015	0.0036
Trypanosoma cruzi	lipase-like protein, putative	0.0045	0.0015	0.0036
Echinococcus multilocularis	abhydrolase domain containing protein 3	0.0078	0.0072	0.014
Entamoeba histolytica	hypothetical protein	0.0078	0.0072	1
Echinococcus granulosus	active breakpoint cluster region	0.0122	0.015	0.0329
Onchocerca volvulus		0.0045	0.0015	0.0036
Echinococcus granulosus	abhydrolase domain containing protein 3	0.0078	0.0072	0.014
Loa Loa (eye worm)	hydrolase	0.0078	0.0072	0.014
Schistosoma mansoni	acyl-protein thioesterase 12 (lysophospholipase III)	0.0059	0.0039	0.0981
Trypanosoma brucei	lipase domain protein, putative	0.2374	0.4138	1
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Leishmania major	hypothetical protein, conserved	0.0078	0.0072	0.014
Trypanosoma brucei	Alpha/beta hydrolase family, putative	0.0127	0.016	0.0351
Echinococcus multilocularis	acyl protein thioesterase 12	0.0059	0.0039	0.0059
Loa Loa (eye worm)	hypothetical protein	0.0184	0.0261	0.0598
Echinococcus multilocularis	abhydrolase domain containing 3	0.0078	0.0072	0.014
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036
Trypanosoma cruzi	lipase domain protein, putative	0.0045	0.0015	0.0036
Leishmania major	hydrolase-like protein,esterase-like protein	0.0078	0.0072	0.014
Plasmodium falciparum	acid cluster protein 33 homologue, putative	0.0078	0.0072	0.2339
Trichomonas vaginalis	Clan SC, family S33, methylesterase-like serine peptidase	0.0078	0.0072	0.014
Mycobacterium tuberculosis	Possible haloalkane dehalogenase	0.0098	0.0108	0.0037
Mycobacterium leprae	Probable exported protease	0.0078	0.0072	0.5
Echinococcus multilocularis	lysosomal acid lipase:cholesteryl ester	0.0078	0.0072	0.014
Trypanosoma cruzi	hypothetical protein, conserved	0.2374	0.4138	1
Trypanosoma cruzi	Lipase (class 3), putative	0.0045	0.0015	0.0036
Loa Loa (eye worm)	lipase	0.2374	0.4138	1
Mycobacterium leprae	Probable homoserine o-acetyltransferase MetA	0.0078	0.0072	0.5
Echinococcus multilocularis	abhydrolase domain containing protein	0.0078	0.0072	0.014
Mycobacterium leprae	Probable exported protease	0.0078	0.0072	0.5
Trypanosoma cruzi	lipase, putative	0.0045	0.0015	0.0036

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 34.77 nM	Inhibition of Bcr-Abl kinase (unknown origin) after 30 mins by HTRF assay	ChEMBL.	23538233
IC50 (functional)	= 237.47 uM	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	ChEMBL.	23538233

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: CHEMBL2375895

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 1762702