TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 407.85 | Formula: C22H18ClN3O3
H donors: 2 H acceptors: 3 LogP: 3.45 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Clc1ccc(cc1)NC(=O)C1(C)Oc2c(C1)c(ccn2)c1ccc(cc1)C(=O)N
InChi: 1S/C22H18ClN3O3/c1-22(21(28)26-16-8-6-15(23)7-9-16)12-18-17(10-11-25-20(18)29-22)13-2-4-14(5-3-13)19(24)27/h2-11H,12H2,1H3,(H2,24,27)(H,26,28)
InChiKey: FVBZDCQFHSVLCY-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	isocitrate dehydrogenase 1 (NADP+), soluble	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei gambiense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania mexicana	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Leishmania infantum	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium berghei	isocitrate dehydrogenase [NADP], mitochondrial, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma congolense	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma cruzi	isocitrate dehydrogenase, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	Isocitrate dehydrogenase-like protein, related	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	C terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Schistosoma japonicum	ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative	Get druggable targets OG5_127057	All targets in OG5_127057
Theileria parva	isocitrate dehydrogenase (NADP+), putative	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	Mitochondrial NADP-specific isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	Get druggable targets OG5_127057	All targets in OG5_127057
Loa Loa (eye worm)	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Babesia bovis	isocitrate dehydrogenase, NADP-dependent family protein	Get druggable targets OG5_127057	All targets in OG5_127057
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057
Candida albicans	N terminus of cytosolic NADP-specific isocitrate dehydrogenase.	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Isocitrate dehydrogenase	Get druggable targets OG5_127057	All targets in OG5_127057

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
Brugia malayi	Furin-like cysteine rich region family protein	0.0921	0.364	0.364
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0155	0.0548	0.0548
Giardia lamblia	Tenascin-X	0.008	0.0248	0.2531
Echinococcus multilocularis	protein kinase shaggy	0.0189	0.0687	0.093
Loa Loa (eye worm)	hypothetical protein	0.008	0.0248	0.0248
Trypanosoma cruzi	glycogen synthase kinase 3, putative	0.0189	0.0687	1
Brugia malayi	EGF-like domain containing protein	0.008	0.0248	0.0248
Schistosoma mansoni	hypothetical protein	0.0299	0.1132	0.1932
Loa Loa (eye worm)	hypothetical protein	0.0325	0.1236	0.1236
Echinococcus multilocularis		0.0285	0.1072	0.1451
Echinococcus multilocularis	cyclin dependent kinase 1	0.0044	0.0099	0.0134
Echinococcus granulosus	fibrillin 2	0.008	0.0248	0.0335
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0044	0.0099	0.0099
Schistosoma mansoni	tyrosine kinase	0.0489	0.1897	0.3239
Onchocerca volvulus		0.0137	0.0474	0.5164
Giardia lamblia	Tenascin-like	0.008	0.0248	0.2531
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0921	0.364	0.364
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0295	0.1113	0.1506
Schistosoma mansoni	glycogen synthase kinase 3-related (gsk3) (cmgc group III)	0.0189	0.0687	0.1173
Echinococcus multilocularis	cyclin dependent kinase	0.0044	0.0099	0.0134
Schistosoma mansoni	integrin beta subunit	0.147	0.5857	1
Plasmodium falciparum	glycogen synthase kinase 3	0.0189	0.0687	1
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.0044	0.0099	0.1442
Echinococcus granulosus	fibrillin 1	0.008	0.0248	0.0335
Onchocerca volvulus	Tyrosine kinase homolog	0.0145	0.0508	0.5936
Trypanosoma cruzi	cdc2-related kinase 3	0.0044	0.0099	0.1442
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0379	0.1454	0.1454
Schistosoma mansoni	integrin alpha	0.1394	0.5548	0.9473
Giardia lamblia	Kinase, CMGC GSK	0.0189	0.0687	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.0248	0.0248
Echinococcus granulosus	integrin alpha ps	0.0625	0.2445	0.3309
Toxoplasma gondii	cell-cycle-associated protein kinase GSK, putative	0.0189	0.0687	1
Schistosoma mansoni	tyrosine kinase	0.0489	0.1897	0.3239
Echinococcus granulosus	adam	0.008	0.0248	0.0335
Giardia lamblia	High cysteine protein	0.008	0.0248	0.2531
Plasmodium vivax	glycogen synthase kinase 3, putative	0.0189	0.0687	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0921	0.364	0.4926
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0019	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0295	0.1113	0.1113
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0189	0.0687	0.0687
Brugia malayi	Protein kinase domain containing protein	0.0044	0.0099	0.0099
Echinococcus multilocularis	adam	0.008	0.0248	0.0335
Echinococcus multilocularis	fibrillin 1	0.008	0.0248	0.0335
Brugia malayi	EGF-like domain containing protein	0.008	0.0248	0.0248
Leishmania major	glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270	0.0189	0.0687	1
Entamoeba histolytica	protein kinase, putative	0.0189	0.0687	1
Echinococcus granulosus	epidermal growth factor receptor	0.0495	0.1922	0.2601
Echinococcus multilocularis	integrin alpha ps	0.0625	0.2445	0.3309
Loa Loa (eye worm)	hypothetical protein	0.0379	0.1454	0.1454
Loa Loa (eye worm)	CMGC/GSK protein kinase	0.0189	0.0687	0.0687
Echinococcus granulosus	integrin beta 2	0.1849	0.7388	1
Echinococcus granulosus	integrin alpha 3	0.1068	0.4235	0.5732
Loa Loa (eye worm)	hypothetical protein	0.0769	0.3026	0.3026
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.0044	0.0099	0.1442
Loa Loa (eye worm)	TK/INSR protein kinase	0.0295	0.1113	0.1113
Trichomonas vaginalis	teneurin and N-acetylglucosamine-1-phosphodiester alpha-N-acetylglucosaminidase, putative	0.008	0.0248	0.2531
Echinococcus granulosus	integrin alpha ps	0.0299	0.1132	0.1532
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.0044	0.0099	0.0099
Loa Loa (eye worm)	integrin alpha pat-2	0.2148	0.8594	0.8594
Schistosoma mansoni	integrin alpha-ps	0.0325	0.1236	0.211
Loa Loa (eye worm)	hypothetical protein	0.008	0.0248	0.0248
Giardia lamblia	Neurogenic locus notch-like protein	0.008	0.0248	0.2531
Brugia malayi	Kelch motif family protein	0.0379	0.1454	0.1454
Schistosoma mansoni	tyrosine kinase	0.0489	0.1897	0.3239
Giardia lamblia	Neurogenic locus Notch protein precursor	0.008	0.0248	0.2531
Loa Loa (eye worm)	hypothetical protein	0.0299	0.1132	0.1132
Loa Loa (eye worm)	hypothetical protein	0.0041	0.009	0.009
Trichomonas vaginalis	CMGC family protein kinase	0.0189	0.0687	1
Trypanosoma brucei	cdc2-related kinase 3	0.0044	0.0099	0.1442
Trichomonas vaginalis	CMGC family protein kinase	0.0189	0.0687	1
Plasmodium vivax	protein kinase Crk2	0.0044	0.0099	0.1442
Brugia malayi	EGF-like domain containing protein	0.008	0.0248	0.0248
Schistosoma mansoni	integrin alpha-ps	0.0625	0.2445	0.4174
Echinococcus multilocularis	integrin alpha ps	0.0299	0.1132	0.1532
Giardia lamblia	Kinase, CMGC GSK	0.0189	0.0687	1
Giardia lamblia	Tenascin-37	0.008	0.0248	0.2531
Echinococcus granulosus	insulin receptor	0.0295	0.1113	0.1506
Trypanosoma cruzi	cdc2-related kinase 1	0.0044	0.0099	0.1442
Schistosoma mansoni	tyrosine kinase	0.0495	0.1922	0.3281
Schistosoma mansoni	tyrosine kinase	0.0495	0.1922	0.3281
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.0044	0.0099	0.0134
Brugia malayi	EGF-like domain containing protein	0.008	0.0248	0.0248
Echinococcus multilocularis	fibrillin 2	0.008	0.0248	0.0335
Schistosoma mansoni	tyrosine kinase	0.0295	0.1113	0.19
Schistosoma mansoni	tyrosine kinase	0.0921	0.364	0.6214
Entamoeba histolytica	protein kinase domain containing protein	0.0189	0.0687	1
Loa Loa (eye worm)	integrin beta-2	0.2496	1	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0495	0.1922	0.2601
Loa Loa (eye worm)	hypothetical protein	0.008	0.0248	0.0248
Trichomonas vaginalis	hypothetical protein	0.008	0.0248	0.2531
Echinococcus multilocularis	protein jagged 2	0.008	0.0248	0.0335
Onchocerca volvulus		0.0189	0.0687	1
Brugia malayi	Integrin alpha pat-2 precursor	0.1394	0.5548	0.5548
Brugia malayi	cell division control protein 2 homolog	0.0044	0.0099	0.0099
Giardia lamblia	Tenascin precursor	0.008	0.0248	0.2531
Echinococcus multilocularis	integrin beta 2	0.1849	0.7388	1
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0295	0.1113	0.1506
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.0044	0.0099	0.0099
Echinococcus multilocularis	glycogen synthase kinase 3 beta	0.0189	0.0687	0.093
Echinococcus granulosus	cyclin dependent kinase	0.0044	0.0099	0.0134
Brugia malayi	intracellular kinase	0.0189	0.0687	0.0687
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0099	0.0169
Trypanosoma cruzi	cdc2-related kinase 3	0.0044	0.0099	0.1442
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0495	0.1922	0.2601
Echinococcus granulosus	epidermal growth factor receptor	0.0921	0.364	0.4926
Echinococcus granulosus	glycogen synthase kinase 3 beta	0.0189	0.0687	0.093
Echinococcus multilocularis	cyclin dependent kinase 5	0.0044	0.0099	0.0134
Schistosoma mansoni	tyrosine kinase	0.0295	0.1113	0.19
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0155	0.0548	0.0548
Echinococcus granulosus	cyclin dependent kinase 1	0.0044	0.0099	0.0134
Giardia lamblia	High cysteine protein	0.008	0.0248	0.2531
Plasmodium falciparum	protein kinase 5	0.0044	0.0099	0.1442
Toxoplasma gondii	hypothetical protein	0.008	0.0248	0.3608
Echinococcus multilocularis	cyclin dependent kinase 1	0.0044	0.0099	0.0134
Schistosoma mansoni	serine/threonine protein kinase	0.0044	0.0099	0.0169
Echinococcus multilocularis	integrin alpha 3	0.1068	0.4235	0.5732
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.0044	0.0099	0.1442
Echinococcus multilocularis	insulin receptor	0.0295	0.1113	0.1506
Trypanosoma brucei	protein kinase, putative	0.0189	0.0687	1
Entamoeba histolytica	protein kinase domain containing protein	0.0189	0.0687	1
Loa Loa (eye worm)	hypothetical protein	0.1054	0.4178	0.4178
Echinococcus granulosus	cyclin dependent kinase 5	0.0044	0.0099	0.0134
Echinococcus granulosus	protein kinase shaggy	0.0189	0.0687	0.093
Giardia lamblia	hypothetical protein	0.008	0.0248	0.2531
Echinococcus multilocularis	integrin alpha ps	0.0625	0.2445	0.3309
Loa Loa (eye worm)	hypothetical protein	0.1094	0.4339	0.4339
Trypanosoma cruzi	cdc2-related kinase 1	0.0044	0.0099	0.1442
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.1054	0.4178	0.4178
Trypanosoma brucei	cdc2-related kinase 1	0.0044	0.0099	0.1442
Brugia malayi	hypothetical protein	0.0379	0.1454	0.1454

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	4.1095 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL2360468

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 1751647