Detailed information for compound 1571880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.664 | Formula: C30H31N5O3S
  • H donors: 1 H acceptors: 3 LogP: 5.93 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1nc2n(c1N(Cc1cc3c(s1)cccc3)C)cc(cc2)C(=O)Nc1cccc(c1)OCC(=O)N(C)C
  • InChi: 1S/C30H31N5O3S/c1-5-25-30(34(4)18-24-15-20-9-6-7-12-26(20)39-24)35-17-21(13-14-27(35)32-25)29(37)31-22-10-8-11-23(16-22)38-19-28(36)33(2)3/h6-17H,5,18-19H2,1-4H3,(H,31,37)
  • InChiKey: TVWKFXQBFNEXJF-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 SMAD family member 2 Starlite/ChEMBL No references
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 knowlesi 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 congolense isocitrate dehydrogenase, 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
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 mansoni 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis NADP dependent 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Trypanosoma cruzi isocitrate dehydrogenase, 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
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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
Toxoplasma gondii 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 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
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
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Candida albicans Mitochondrial 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
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii ferredoxin NADP+ oxidoreductase FNR 0.0048 0.0585 0.1524
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0048 0.0585 0.072
Leishmania major hypothetical protein, conserved 0.0162 0.2875 0.3535
Trypanosoma cruzi p450 reductase, putative 0.0425 0.8132 1
Trichomonas vaginalis sulfite reductase, putative 0.0425 0.8132 1
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0048 0.0585 0.0585
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0425 0.8132 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0425 0.8132 1
Giardia lamblia Nitric oxide synthase, inducible 0.0376 0.7164 1
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0048 0.0585 0.072
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0048 0.0585 1
Giardia lamblia Kinase, PLK 0.0205 0.3722 0.4767
Entamoeba histolytica serine/threonine protein kinase, putative 0.0205 0.3722 1
Leishmania major oxidoreductase-like protein 0.0048 0.0585 0.072
Onchocerca volvulus Serine\/threonine kinase homolog 0.0205 0.3722 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0425 0.8132 1
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei nitrate reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0162 0.2875 0.3535
Trypanosoma cruzi cytochrome-b5 reductase, putative 0.0048 0.0585 0.072
Schistosoma mansoni cytochrome P450 reductase 0.0425 0.8132 1
Leishmania major NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Leishmania major p450 reductase, putative 0.0425 0.8132 1
Plasmodium falciparum NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Echinococcus granulosus cytochrome b5 reductase 4 0.0048 0.0585 0.072
Brugia malayi flavodoxin family protein 0.0425 0.8132 0.8132
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0162 0.2875 0.189
Loa Loa (eye worm) hypothetical protein 0.0425 0.8132 0.8132
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0162 0.2875 0.3535
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0425 0.8132 1
Trypanosoma cruzi reductase, putative 0.0048 0.0585 0.072
Schistosoma mansoni diflavin oxidoreductase 0.0211 0.3843 0.4725
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Mycobacterium tuberculosis Possible oxygenase 0.0048 0.0585 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0425 0.8132 1
Trypanosoma cruzi p450 reductase, putative 0.0048 0.0585 0.072
Loa Loa (eye worm) hypothetical protein 0.0518 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0162 0.2875 0.3535
Trypanosoma brucei NADH-cytochrome b5 reductase-like protein 0.0048 0.0585 0.072
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Leishmania major NADH-dependent fumarate reductase-like protein 0.0048 0.0585 0.072
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0425 0.8132 1
Chlamydia trachomatis sulfite reductase 0.0262 0.4875 1
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Trypanosoma cruzi oxidoreductase-protein, putative 0.0048 0.0585 0.072
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0048 0.0585 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0162 0.2875 0.189
Brugia malayi FAD binding domain containing protein 0.0262 0.4875 0.4875
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0425 0.8132 1
Treponema pallidum flavodoxin 0.0162 0.2875 1
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0205 0.3722 0.4576
Trypanosoma cruzi nitrate reductase, putative 0.0048 0.0585 0.072
Leishmania major NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei NADH-dependent fumarate reductase 0.0048 0.0585 0.072
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Plasmodium falciparum nitric oxide synthase, putative 0.0425 0.8132 1
Schistosoma mansoni serine/threonine protein kinase 0.0205 0.3722 0.4576
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0425 0.8132 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0214 0.3907 0.4805
Plasmodium vivax hypothetical protein, conserved 0.0162 0.2875 0.3535
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0376 0.7164 0.8507
Plasmodium vivax oxidoreductase NAD-binding domain containing protein 0.0048 0.0585 0.072
Mycobacterium ulcerans hydrolase/amidase 0.0271 0.5056 0.5924
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0425 0.8132 1
Trypanosoma brucei polo-like protein kinase 0.0205 0.3722 0.4576
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0425 0.8132 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0205 0.3722 0.3722
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0162 0.2875 0.3535
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0162 0.2875 0.3535
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0162 0.2875 0.189
Mycobacterium tuberculosis Probable monooxygenase 0.0048 0.0585 1
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Leishmania major cytochrome-b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma cruzi polo-like protein kinase, putative 0.0205 0.3722 0.4576
Loa Loa (eye worm) flavodoxin family protein 0.0162 0.2875 0.2875
Loa Loa (eye worm) FAD binding domain-containing protein 0.0425 0.8132 0.8132
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Echinococcus granulosus methionine synthase reductase 0.0262 0.4875 0.5995
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0048 0.0585 0.072
Echinococcus multilocularis cytochrome b5 reductase 4 0.0048 0.0585 0.072
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0425 0.8132 1
Toxoplasma gondii NADH-cytochrome b5 reductase 1, putative 0.0048 0.0585 0.1524
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Plasmodium vivax ferredoxin--NADP reductase, putative 0.0048 0.0585 0.072
Trypanosoma cruzi polo-like protein kinase, putative 0.0205 0.3722 0.4576
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0048 0.0585 0.0585
Leishmania major NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Toxoplasma gondii flavodoxin domain-containing protein 0.0211 0.3843 1
Trichomonas vaginalis CAMK family protein kinase 0.0205 0.3722 0.3197
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2508 0.2508
Loa Loa (eye worm) diaphorase 0.0048 0.0585 0.0585
Mycobacterium tuberculosis Probable oxidoreductase 0.0048 0.0585 1
Brugia malayi flavodoxin family protein 0.0162 0.2875 0.2875
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0048 0.0585 0.072
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0205 0.3722 0.4576
Schistosoma mansoni kinase 0.0104 0.1703 0.2095
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0162 0.2875 0.189
Brugia malayi FAD binding domain containing protein 0.0425 0.8132 0.8132
Plasmodium falciparum ferredoxin--NADP reductase 0.0048 0.0585 0.072
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0205 0.3722 0.4576
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0162 0.2875 0.3535
Leishmania major cytochrome P450 reductase, putative 0.0376 0.7164 0.881
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0262 0.4875 0.5995
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Toxoplasma gondii flavodoxin domain-containing protein 0.0211 0.3843 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0425 0.8132 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0425 0.8132 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2508 0.2508
Plasmodium vivax flavodoxin domain containing protein 0.0376 0.7164 0.881
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0048 0.0585 0.072
Loa Loa (eye worm) FAD binding domain-containing protein 0.0262 0.4875 0.4875
Trypanosoma brucei oxidoreductase-protein, putative 0.0048 0.0585 0.072
Leishmania major reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Leishmania major nitrate reductase, putative 0.0048 0.0585 0.072
Schistosoma mansoni cytochrome B5 0.0048 0.0585 0.072
Leishmania major cytochrome-b5 reductase, putative 0.0048 0.0585 0.072
Brugia malayi serine/threonine-protein kinase plk-2 0.0205 0.3722 0.3722
Trypanosoma cruzi NADH-cytochrome b5 reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei NADH-dependent fumarate reductase 0.0048 0.0585 0.072
Trypanosoma cruzi NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Brugia malayi diaphorase 0.0048 0.0585 0.0585
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Echinococcus multilocularis methionine synthase reductase 0.0262 0.4875 0.5995
Echinococcus granulosus cytochrome b5 reductase 4 0.0048 0.0585 0.072
Trypanosoma brucei NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0425 0.8132 1
Leishmania major NADH-dependent fumarate reductase, putative 0.0048 0.0585 0.072
Giardia lamblia Hypothetical protein 0.0376 0.7164 1
Brugia malayi MH2 domain containing protein 0.0144 0.2508 0.2508

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) 16.3601 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) 19.9526 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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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