TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 429.534 | Formula: C25H23N3O2S
H donors: 2 H acceptors: 2 LogP: 4.45 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: NC(c1csc(n1)Nc1ccc(cc1)C(=O)c1ccccc1)COCc1ccccc1
InChi: 1S/C25H23N3O2S/c26-22(16-30-15-18-7-3-1-4-8-18)23-17-31-25(28-23)27-21-13-11-20(12-14-21)24(29)19-9-5-2-6-10-19/h1-14,17,22H,15-16,26H2,(H,27,28)
InChiKey: CWTZLAMFZDSZCS-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
Plasmodium yoelii	isocitrate dehydrogenase, NADP-dependent	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
Trypanosoma cruzi	isocitrate dehydrogenase, 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
Leishmania donovani	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	Get druggable targets OG5_127057	All targets in OG5_127057
Toxoplasma gondii	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
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	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
Trypanosoma cruzi	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
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	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	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
Trypanosoma congolense	isocitrate dehydrogenase, putative	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
Brugia malayi	isocitrate dehydrogenase	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
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	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
Plasmodium knowlesi	isocitrate dehydrogenase [NADP], mitochondrial, putative	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
Candida albicans	N terminus of cytosolic NADP-specific 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
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Candida albicans	cytosolic NADP-specific isocitrate dehydrogenase.	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
Neospora caninum	hypothetical protein	Get druggable targets OG5_127057	All targets in OG5_127057
Brugia malayi	Isocitrate dehydrogenase	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
Toxoplasma gondii	isocitrate dehydrogenase	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
Leishmania braziliensis	isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Trypanosoma brucei gambiense	isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Loa Loa (eye worm)	isocitrate dehydrogenase	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
Echinococcus multilocularis	isocitrate dehydrogenase	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

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
Trypanosoma cruzi	DNA polymerase eta, putative	0.0037	0.024	0.5311
Loa Loa (eye worm)	hypothetical protein	0.0184	0.1917	0.1884
Brugia malayi	mothers against decapentaplegic homolog 3	0.0027	0.0134	0.0094
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Entamoeba histolytica	hypothetical protein	0.0042	0.0299	1
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0061	0.0518	0.1625
Brugia malayi	hypothetical protein	0.0042	0.0299	0.026
Schistosoma mansoni	hypothetical protein	0.0085	0.0793	0.2564
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0085	0.0793	0.2564
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	0.0079	0.5
Echinococcus multilocularis	smad	0.0061	0.0518	0.1625
Brugia malayi	MH2 domain containing protein	0.0027	0.0134	0.0094
Echinococcus granulosus	mothers against decapentaplegic 5	0.0061	0.0518	0.1625
Echinococcus granulosus	mothers against decapentaplegic 6	0.0027	0.0134	0.0319
Schistosoma mansoni	hypothetical protein	0.0197	0.2062	0.6889
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0079	0.1024
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Schistosoma mansoni	smad1 5 8 and	0.0061	0.0518	0.1625
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0019	0.0041	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0278	0.2974	1
Schistosoma mansoni	tar DNA-binding protein	0.0278	0.2974	1
Echinococcus granulosus	tar DNA binding protein	0.0278	0.2974	1
Echinococcus multilocularis	dna polymerase eta	0.0052	0.0415	0.1277
Schistosoma mansoni	DNA polymerase eta	0.0052	0.0415	0.1277
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0415	0.0376
Brugia malayi	Muscleblind-like protein	0.0174	0.1797	0.1763
Echinococcus granulosus	geminin	0.0197	0.2062	0.6889
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Schistosoma mansoni	hypothetical protein	0.0085	0.0793	0.2564
Echinococcus granulosus	dna polymerase eta	0.0052	0.0415	0.1277
Brugia malayi	MH1 domain containing protein	0.0061	0.0518	0.0479
Loa Loa (eye worm)	MH2 domain-containing protein	0.0061	0.0518	0.0479
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0134	0.0094
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0085	0.0793	0.2564
Brugia malayi	RNA recognition motif domain containing protein	0.0278	0.2974	0.2946
Schistosoma mansoni	Smad4	0.0061	0.0518	0.1625
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0085	0.0793	0.2564
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0085	0.0793	0.2564
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0079	0.5
Entamoeba histolytica	hypothetical protein	0.0042	0.0299	1
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0061	0.0518	0.1625
Trypanosoma brucei	DNA polymerase eta, putative	0.0052	0.0415	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.027	0.2885	0.2856
Schistosoma mansoni	smad	0.0027	0.0134	0.0319
Brugia malayi	Calcitonin receptor-like protein seb-1	0.027	0.2885	0.2856
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0079	0.0131
Echinococcus granulosus	muscleblind protein	0.0174	0.1797	0.5985
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0019	0.0041	0.5
Echinococcus multilocularis	Smad4	0.0061	0.0518	0.1625
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0037	0.024	1
Schistosoma mansoni	tar DNA-binding protein	0.0278	0.2974	1
Trypanosoma brucei	unspecified product	0.0022	0.0079	0.1904
Schistosoma mansoni	hypothetical protein	0.0085	0.0793	0.2564
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1797	0.1763
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0061	0.0518	0.1625
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Schistosoma mansoni	hypothetical protein	0.0184	0.1917	0.6395
Echinococcus granulosus	Smad4	0.0061	0.0518	0.1625
Schistosoma mansoni	Smad4	0.0027	0.0134	0.0319
Schistosoma mansoni	hypothetical protein	0.0197	0.2062	0.6889
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0079	0.0131
Loa Loa (eye worm)	TAR-binding protein	0.0278	0.2974	0.2946
Entamoeba histolytica	hypothetical protein	0.0042	0.0299	1
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	0.0079	0.5
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0079	0.0131
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0079	0.5
Brugia malayi	MH1 domain containing protein	0.0034	0.0208	0.0168
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0079	0.0131
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0085	0.0793	0.0755
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0208	0.0168
Echinococcus granulosus	GPCR family 2	0.0085	0.0793	0.2564
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0079	0.1904
Echinococcus multilocularis	GPCR, family 2	0.0085	0.0793	0.2564
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0079	0.1024
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0278	0.2974	0.2946
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0793	0.0755
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0079	0.1904
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0079	1
Loa Loa (eye worm)	RNA binding protein	0.0278	0.2974	0.2946
Schistosoma mansoni	smad1 5 8 and	0.0061	0.0518	0.1625
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0299	0.0882
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1797	0.1763
Brugia malayi	MH2 domain containing protein	0.0061	0.0518	0.0479
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0079	0.1024
Leishmania major	DNA polymerase eta, putative	0.0052	0.0415	1
Echinococcus granulosus	mothers against decapentaplegic 2	0.0027	0.0134	0.0319
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.1797	0.5985
Brugia malayi	ImpB/MucB/SamB family protein	0.0052	0.0415	0.0376
Echinococcus granulosus	smad	0.0061	0.0518	0.1625
Loa Loa (eye worm)	hypothetical protein	0.027	0.2885	0.2856
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0079	0.1024
Schistosoma mansoni	hypothetical protein	0.0042	0.0299	0.0882
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Trypanosoma cruzi	DNA polymerase eta, putative	0.0052	0.0415	1
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0079	0.0131
Brugia malayi	Smad1	0.0061	0.0518	0.0479
Brugia malayi	Latrophilin receptor protein 2	0.0085	0.0793	0.0755
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0079	0.1024
Echinococcus multilocularis	muscleblind protein	0.0174	0.1797	0.5985
Brugia malayi	MH1 domain containing protein	0.0034	0.0208	0.0168
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Schistosoma mansoni	smad1 5 8 and	0.0061	0.0518	0.1625
Loa Loa (eye worm)	MH1 domain-containing protein	0.0061	0.0518	0.0479
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.027	0.2885	0.2856
Schistosoma mansoni	tar DNA-binding protein	0.0278	0.2974	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0061	0.0518	0.1625
Echinococcus multilocularis	geminin	0.0197	0.2062	0.6889
Brugia malayi	latrophilin 2 splice variant baaae	0.0184	0.1917	0.1884
Echinococcus multilocularis	tar DNA binding protein	0.0278	0.2974	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0027	0.0134	0.0094
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0085	0.0793	0.0755
Loa Loa (eye worm)	hypothetical protein	0.021	0.2203	0.2171
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0.0041	0.098
Entamoeba histolytica	hypothetical protein	0.0042	0.0299	1
Brugia malayi	MH1 domain containing protein	0.0061	0.0518	0.0479
Loa Loa (eye worm)	transcription factor SMAD2	0.0897	1	1
Schistosoma mansoni	Smad4	0.0027	0.0134	0.0319
Leishmania major	DNA polymerase eta, putative	0.0037	0.024	0.5311
Loa Loa (eye worm)	MH1 domain-containing protein	0.0027	0.0134	0.0094
Echinococcus multilocularis	mothers against decapentaplegic 6	0.0027	0.0134	0.0319
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0079	0.1024
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0079	0.0039
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.021	0.2203	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0897	1	1
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0079	1
Echinococcus multilocularis	mothers against decapentaplegic 2	0.0027	0.0134	0.0319
Loa Loa (eye worm)	nuclear factor I	0.0034	0.0208	0.0168
Schistosoma mansoni	tar DNA-binding protein	0.0278	0.2974	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Schistosoma mansoni	smad	0.0061	0.0518	0.1625
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0079	0.1904
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0079	0.0039
Brugia malayi	MH2 domain containing protein	0.0061	0.0518	0.0479
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0299	0.0882
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0079	0.1904
Brugia malayi	RNA binding protein	0.0278	0.2974	0.2946
Brugia malayi	TAR-binding protein	0.0278	0.2974	0.2946
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0299	0.0882
Schistosoma mansoni	hypothetical protein	0.0085	0.0793	0.2564
Brugia malayi	N-terminal motif family protein	0.021	0.2203	0.2171
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0079	0.5
Loa Loa (eye worm)	Smad1	0.0061	0.0518	0.0479
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0019	0.0041	0.098
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0079	0.0131

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	18.3564 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)	22.3872 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	56.2341 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: CHEMBL1885502

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 1540513