Detailed information for compound 1163756

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.689 | Formula: C28H46N4O4
  • H donors: 1 H acceptors: 4 LogP: 2.29 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC1CC(=C(N(C1=O)CCCN1CCCC1=O)C)C(=O)N(C(C)C)C(C)C)NC1CCCCC1
  • InChi: 1S/C28H46N4O4/c1-19(2)32(20(3)4)28(36)24-17-22(18-25(33)29-23-11-7-6-8-12-23)27(35)31(21(24)5)16-10-15-30-14-9-13-26(30)34/h19-20,22-23H,6-18H2,1-5H3,(H,29,33)
  • InChiKey: HWVVJMYWYZRMFA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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 major 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
Neospora caninum hypothetical protein 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative 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
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
Toxoplasma gondii 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 vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 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
Echinococcus multilocularis NADP dependent 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 isocitrate dehydrogenase, 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
Echinococcus granulosus NADP dependent 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
Candida albicans 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
Echinococcus multilocularis NADP dependent 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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Brugia malayi 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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 congolense isocitrate dehydrogenase, 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
Candida albicans Mitochondrial NADP-specific 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei trypanothione reductase 0.01 0.2692 1
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0278 0.1031
Treponema pallidum NADH oxidase 0.0035 0.0517 1
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0035 0.0517 0.1919
Plasmodium vivax thioredoxin reductase, putative 0.01 0.2692 1
Leishmania major trypanothione reductase 0.01 0.2692 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0035 0.0517 0.1919
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0035 0.0517 0.1919
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1738 0.1738
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0227 0.6957 0.8914
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1738 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0035 0.0517 0.1919
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0027 0.0278 0.0356
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0027 0.0278 0.1031
Loa Loa (eye worm) thioredoxin reductase 0.01 0.2692 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0035 0.0517 0.1637
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.01 0.2692 0.3449
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0253 0.7805 1
Plasmodium falciparum glutathione reductase 0.01 0.2692 1
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.2712 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0227 0.6957 0.8914
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1208 0.1208
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0035 0.0517 0.1905
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1208 0.4453
Brugia malayi glutathione reductase 0.01 0.2692 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1208 0.4486
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1738 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0227 0.6957 0.8914
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0025 0.021 0.0781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1208 0.4486
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0035 0.0517 0.1919
Onchocerca volvulus 0.0097 0.2615 0.5
Plasmodium vivax glutathione reductase, putative 0.01 0.2692 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.1738 0.6409
Entamoeba histolytica hypothetical protein 0.0027 0.0278 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0035 0.0517 0.1637
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0035 0.0517 0.1637
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1738 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.1738 0.6456
Mycobacterium tuberculosis Probable oxidoreductase 0.0253 0.7805 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0035 0.0517 0.1905
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0027 0.0278 0.1031
Plasmodium falciparum glutathione reductase 0.0035 0.0517 0.1919
Mycobacterium tuberculosis Probable reductase 0.0227 0.6957 0.8914
Trichomonas vaginalis mercuric reductase, putative 0.0035 0.0517 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0035 0.0517 0.1919
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.0517 0.1919
Leishmania major phosphopantetheinyl transferase-like protein 0.0027 0.0278 0.1031
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.1738 0.6456
Plasmodium falciparum thioredoxin reductase 0.01 0.2692 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0035 0.0517 0.0662
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1208 0.4453
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Loa Loa (eye worm) glutathione reductase 0.01 0.2692 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0035 0.0517 0.1919
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Trypanosoma cruzi trypanothione reductase, putative 0.0035 0.0517 0.1919
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0035 0.0517 1
Brugia malayi Thioredoxin reductase 0.01 0.2692 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1208 0.4453
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1208 0.1208
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0035 0.0517 0.0517
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0025 0.021 0.0781
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.2712 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.1738 0.2227
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0253 0.7805 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0035 0.0517 0.1919
Loa Loa (eye worm) hypothetical protein 0.0097 0.2615 0.9714
Trypanosoma cruzi trypanothione reductase, putative 0.01 0.2692 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0253 0.7805 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0227 0.6957 0.8914
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.1738 0.6409
Trichomonas vaginalis glutathione reductase, putative 0.0035 0.0517 0.5
Echinococcus multilocularis L aminoadipate semialdehyde 0.0097 0.2615 0.9643
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.0517 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0027 0.0278 0.1031
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0035 0.0517 0.1919
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1208 0.4453
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1738 0.1738
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0035 0.0517 0.1919
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1208 0.1208
Plasmodium falciparum thioredoxin reductase 0.0035 0.0517 0.1919
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0035 0.0517 0.1919
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0227 0.6957 0.8914
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0097 0.2615 0.9714
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.0517 0.1919
Trypanosoma brucei hypothetical protein, conserved 0.0027 0.0278 0.1031
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0035 0.0517 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0035 0.0517 0.1919
Echinococcus granulosus L aminoadipate semialdehyde 0.0097 0.2615 0.9643
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0035 0.0517 0.1919
Toxoplasma gondii thioredoxin reductase 0.01 0.2692 1
Toxoplasma gondii NADPH-glutathione reductase 0.0035 0.0517 0.1919
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0097 0.2615 0.2615
Giardia lamblia NADH oxidase lateral transfer candidate 0.0035 0.0517 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0227 0.6957 0.8874

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 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) 11.5821 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

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

Bibliographic References

No literature references available for this target.

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