TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.238 | Formula: C18H16Cl2N2O2
H donors: 1 H acceptors: 2 LogP: 3.97 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C1=NN(C(C1)c1cc(Cl)cc(c1O)Cl)C(=O)C
InChi: 1S/C18H16Cl2N2O2/c1-10-3-5-12(6-4-10)16-9-17(22(21-16)11(2)23)14-7-13(19)8-15(20)18(14)24/h3-8,17,24H,9H2,1-2H3
InChiKey: PJGNVCGFXYWQGX-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
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Leishmania major	target of rapamycin (TOR) kinase 1, putative	0.002	0.0526	0.0649
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.012	0.7769	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.012	0.7769	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.002	0.0526	0.0649
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0108	0.69	0.8837
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.3861	0.3675
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0016	0.0294	0.1165
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0027	0.1054	0.4174
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0027	0.1054	0.3406
Leishmania major	target of rapamycin (TOR) kinase 2, putative	0.002	0.0526	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Treponema pallidum	NADH oxidase	0.0016	0.0294	0.5
Trypanosoma cruzi	target of rapamycin kinase 3	0.002	0.0526	0.1038
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0066	0.3861	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0108	0.69	0.8837
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0027	0.1054	0.3406
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0016	0.0294	0.0762
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0027	0.1054	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.002	0.0526	0.2082
Toxoplasma gondii	aldehyde dehydrogenase	0.0066	0.3861	1
Plasmodium vivax	glutathione reductase, putative	0.0047	0.2525	1
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0047	0.2525	0.6256
Loa Loa (eye worm)	glutathione reductase	0.0047	0.2525	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0294	0.1165
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.3861	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0027	0.1054	0.0783
Leishmania major	target of rapamycin kinase (TOR) kinase 3	0.002	0.0526	0.0649
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.002	0.0526	0.1038
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Schistosoma mansoni	aldehyde dehydrogenase	0.0066	0.3861	0.3675
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	glutathione reductase, putative	0.0016	0.0294	0.2791
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Toxoplasma gondii	target of rapamycin (TOR), putative	0.002	0.0526	0.1362
Echinococcus granulosus	thioredoxin glutathione reductase	0.0047	0.2525	0.6256
Brugia malayi	Thioredoxin reductase	0.0047	0.2525	1
Echinococcus multilocularis	serine protein kinase ATM	0.0027	0.1054	0.2131
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.002	0.0526	0.2082
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0108	0.69	0.8837
Brugia malayi	glutathione reductase	0.0047	0.2525	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Leishmania major	phosphatidylinositol 3-kinase, putative	0.002	0.0526	0.0649
Plasmodium falciparum	glutathione reductase	0.0047	0.2525	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0016	0.0294	0.1165
Trypanosoma cruzi	trypanothione reductase, putative	0.0047	0.2525	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.002	0.0526	0.1038
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.012	0.7769	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.002	0.0526	0.2082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Plasmodium falciparum	thioredoxin reductase	0.0047	0.2525	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.002	0.0526	0.2082
Toxoplasma gondii	thioredoxin reductase	0.0047	0.2525	0.6541
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.002	0.0528	0.105
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0294	0.5
Toxoplasma gondii	FATC domain-containing protein	0.0027	0.1054	0.273
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.002	0.0526	0.1038
Trichomonas vaginalis	mercuric reductase, putative	0.0016	0.0294	0.2791
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.002	0.0526	0.0649
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0108	0.69	0.8837
Mycobacterium tuberculosis	Probable oxidoreductase	0.012	0.7769	1
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0066	0.3861	0.4772
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.002	0.0526	0.1038
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.002	0.0526	0.2082
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.002	0.0526	0.0649
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0066	0.3861	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0782	0.3096
Mycobacterium tuberculosis	Probable reductase	0.0108	0.69	0.8837
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.002	0.0526	0.0239
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0047	0.2525	0.2985
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0016	0.0294	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.3861	1
Giardia lamblia	GTOR	0.002	0.0526	1
Echinococcus granulosus	serine protein kinase ATM	0.0027	0.1054	0.2131
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0016	0.0294	0.1165
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.002	0.0526	0.0649
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0023	0.0782	0.2186
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.002	0.0526	0.0239
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.002	0.0526	0.0649
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0066	0.3861	1
Loa Loa (eye worm)	thioredoxin reductase	0.0047	0.2525	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.002	0.0526	0.2082
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0016	0.0294	0.5
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.002	0.0526	0.1038
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Plasmodium vivax	thioredoxin reductase, putative	0.0047	0.2525	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Leishmania major	phosphatidylinositol kinase related protein, putative	0.002	0.0528	0.0657
Entamoeba histolytica	hypothetical protein	0.0027	0.1054	1
Mycobacterium tuberculosis	Probable dehydrogenase	0.0108	0.69	0.8837
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0066	0.3861	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Leishmania major	trypanothione reductase	0.0047	0.2525	0.6256
Loa Loa (eye worm)	phosphatidylinositol 3	0.002	0.0526	0.2082
Trypanosoma brucei	trypanothione reductase	0.0047	0.2525	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.002	0.0526	0.1038
Trichomonas vaginalis	PIKK family atypical protein kinase	0.002	0.0526	0.4987
Toxoplasma gondii	NADPH-glutathione reductase	0.0016	0.0294	0.0762

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.7 uM	Antiproliferative activity against human MCF7 cells after 24 hrs by MTT assay	ChEMBL.	22985957

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	22985957

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: CHEMBL2148147

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 1684621