TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 362.809 | Formula: C21H15ClN2O2
H donors: 0 H acceptors: 1 LogP: 4.69 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)n1c(nc2c(c1=O)cc(cc2)Cl)c1ccccc1
InChi: 1S/C21H15ClN2O2/c1-26-17-10-8-16(9-11-17)24-20(14-5-3-2-4-6-14)23-19-12-7-15(22)13-18(19)21(24)25/h2-13H,1H3
InChiKey: GOJFGUJTIAYZJN-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Echinococcus granulosus	dna polymerase kappa	0.0019	0.0051	0.0004
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0195	0.1595	0.1555
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0018	0.0047	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0019	0.0051	0.0004
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	1
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0019	0.0051	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	1
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0019	0.0051	1
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0195	0.1595	0.1555
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	1
Loa Loa (eye worm)	acetylcholinesterase 1	0.1155	1	1
Loa Loa (eye worm)	carboxylesterase	0.0195	0.1595	0.1555
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0.0051	0.0027
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Schistosoma mansoni	acetylcholinesterase	0.0195	0.1595	0.1555
Echinococcus granulosus	neuroligin	0.0195	0.1595	0.1555
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0278	0.0232
Echinococcus multilocularis	acetylcholinesterase	0.1155	1	1
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0195	0.1595	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0278	0.0232
Mycobacterium ulcerans	carboxylesterase, LipT	0.0195	0.1595	1
Loa Loa (eye worm)	carboxylesterase	0.1155	1	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0278	0.0232
Schistosoma mansoni	gliotactin	0.0195	0.1595	0.1555
Echinococcus granulosus	BC026374 protein S09 family	0.0195	0.1595	0.1555
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Trypanosoma brucei	DNA polymerase eta, putative	0.0019	0.0051	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0195	0.1595	0.1555
Toxoplasma gondii	exonuclease III APE	0.0018	0.0047	0.5
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0195	0.1595	0.1555
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0051	0.0027
Echinococcus granulosus	acetylcholinesterase	0.1155	1	1
Loa Loa (eye worm)	hypothetical protein	0.1155	1	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0.0051	0.0027
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0019	0.0051	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0278	0.0232
Onchocerca volvulus		0.0195	0.1595	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0278	0.0232
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0019	0.0051	0.0004
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0051	0.0004
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0019	0.0051	0.0027
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Echinococcus granulosus	para nitrobenzyl esterase	0.0195	0.1595	0.1555
Trichomonas vaginalis	spcc417.12 protein, putative	0.0195	0.1595	1
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Echinococcus multilocularis	neuroligin	0.0195	0.1595	0.1555
Echinococcus granulosus	acetylcholinesterase	0.1155	1	1
Onchocerca volvulus		0.0195	0.1595	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0195	0.1595	0.1555
Brugia malayi	Carboxylesterase family protein	0.1155	1	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0047	0.5
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0195	0.1595	0.1555
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0195	0.1595	1
Brugia malayi	Carboxylesterase family protein	0.0195	0.1595	0.1555
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0278	0.0232
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0019	0.0051	0.0004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Brugia malayi	Carboxylesterase family protein	0.0195	0.1595	0.1555
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0018	0.0047	0.9179
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.1155	1	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0019	0.0051	0.0027
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0195	0.1595	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0051	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0278	0.0232
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0019	0.0051	0.0004
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0051	1
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Echinococcus multilocularis	dna polymerase eta	0.0019	0.0051	0.0004
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0195	0.1595	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0019	0.0051	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Echinococcus granulosus	dna polymerase eta	0.0019	0.0051	0.0004
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0051	1
Trypanosoma brucei	unspecified product	0.0019	0.0051	1
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0019	0.0051	0.0004
Brugia malayi	Carboxylesterase family protein	0.0195	0.1595	0.1555
Onchocerca volvulus		0.0195	0.1595	0.5
Echinococcus multilocularis	acetylcholinesterase	0.1155	1	1
Echinococcus granulosus	carboxylesterase 5A	0.1155	1	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0019	0.0051	1
Brugia malayi	Carboxylesterase family protein	0.0195	0.1595	0.1555
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0051	1
Onchocerca volvulus		0.0195	0.1595	0.5
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0018	0.0047	0.5
Onchocerca volvulus		0.0195	0.1595	0.5
Brugia malayi	hypothetical protein	0.0195	0.1595	0.1555
Leishmania major	DNA polymerase eta, putative	0.0019	0.0051	1
Loa Loa (eye worm)	hypothetical protein	0.0195	0.1595	0.1555
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0278	0.0232
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0278	0.0232
Echinococcus multilocularis	para nitrobenzyl esterase	0.0195	0.1595	0.1555
Echinococcus multilocularis	carboxylesterase 5A	0.1155	1	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0051	0.0004
Loa Loa (eye worm)	carboxylesterase	0.0195	0.1595	0.1555
Schistosoma mansoni	DNA polymerase eta	0.0019	0.0051	0.0004
Leishmania major	DNA polymerase kappa, putative	0.0019	0.0051	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0018	0.0047	0.5
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0051	0.0004
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0195	0.1595	0.1555
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0195	0.1595	0.1555
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0.0051	0.0027
Trypanosoma brucei	DNA polymerase kappa, putative	0.0019	0.0051	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 12.5 ug ml-1	Cytotoxicity against Homo sapiens (human) Hep2 cells after 24 hr by MTT assay	ChEMBL.	No reference
IC50 (functional)	< 50 ug ml-1	Cytotoxicity against Homo sapiens (human) HeLa cells after 24 hr by MTT assay	ChEMBL.	No reference
MIC (functional)	= 1.56 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 25922 after 24 hr by broth micro dilution assay	ChEMBL.	No reference
MIC (functional)	= 12.5 ug ml-1	Antimicrobial activity against Candida albicans ATCC 24433 after 48 hr by broth micro dilution assay	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL2234054

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1815071