Detailed information for compound 1537662

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 352.414 | Formula: C17H16N6OS
  • H donors: 1 H acceptors: 4 LogP: 2.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cncc(c1)c1cnc2n1nc(s2)NCCc1ccccn1
  • InChi: 1S/C17H16N6OS/c1-24-14-8-12(9-18-10-14)15-11-21-17-23(15)22-16(25-17)20-7-5-13-4-2-3-6-19-13/h2-4,6,8-11H,5,7H2,1H3,(H,20,22)
  • InChiKey: ZJYMAAWQZNWJJG-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 chemokine (C-X-C motif) ligand 8 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 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 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
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana 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
Trypanosoma congolense isocitrate dehydrogenase, 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
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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
Trypanosoma cruzi 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
Candida albicans C terminus of cytosolic NADP-specific 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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 congolense isocitrate dehydrogenase, 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
Candida albicans Mitochondrial 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
Brugia malayi MH2 domain containing protein 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Leishmania infantum 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
Echinococcus granulosus NADP dependent 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
Theileria parva isocitrate dehydrogenase (NADP+), 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 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
Leishmania donovani 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
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum LCCL domain-containing protein chemokine (C-X-C motif) ligand 8 99 aa 80 aa 25.0 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Schistosoma mansoni hypothetical protein 0.003 0.0768 0.1102
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.5246 0.5246
Onchocerca volvulus 0.0026 0.0452 0.5
Leishmania major glucose transporter, lmgt3 0.002 0.0078 1
Schistosoma mansoni transcription factor LCR-F1 0.0026 0.0451 0.0647
Schistosoma mansoni hypothetical protein 0.003 0.0768 0.1102
Plasmodium vivax hexose transporter 0.0065 0.3156 1
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0065 0.3156 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Leishmania major glucose transporter, lmgt2 0.002 0.0078 1
Trypanosoma cruzi hexose transporter, putative 0.002 0.0078 1
Echinococcus multilocularis GPCR, family 2 0.003 0.0768 0.1102
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0096 0.5246 0.5246
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.003 0.0768 0.1102
Schistosoma mansoni hypothetical protein 0.003 0.0768 0.1102
Echinococcus multilocularis General substrate transporter 0.0056 0.2529 0.363
Loa Loa (eye worm) hypothetical protein 0.0065 0.3173 0.3173
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Echinococcus multilocularis transfer RNA-Lys 0.0026 0.0452 0.0649
Brugia malayi PAS domain containing protein 0.0035 0.1069 0.1069
Schistosoma mansoni hypothetical protein 0.0121 0.6966 1
Entamoeba histolytica hypothetical protein 0.0026 0.0451 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0096 0.5246 0.5246
Schistosoma mansoni hypothetical protein 0.003 0.0768 0.1102
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Leishmania major glucose transporter, lmgt1 0.002 0.0078 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.002 0.0078 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.003 0.0768 0.0768
Trypanosoma brucei glucose transporter 1E 0.002 0.0078 1
Plasmodium falciparum hexose transporter 0.0065 0.3156 1
Echinococcus multilocularis geminin 0.0121 0.6966 1
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.3156 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0165 1 1
Entamoeba histolytica hypothetical protein 0.0026 0.0451 0.5
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Trypanosoma brucei glucose transporter 2A 0.002 0.0078 1
Brugia malayi Latrophilin receptor protein 2 0.003 0.0768 0.0768
Brugia malayi MH2 domain containing protein 0.0144 0.8557 0.8557
Schistosoma mansoni glucose transport protein 0.0065 0.3156 0.4531
Echinococcus granulosus geminin 0.0121 0.6966 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0768 0.0768
Trypanosoma brucei THT1 - hexose transporter, putative 0.002 0.0078 1
Trypanosoma brucei THT1 - hexose transporter, putative 0.002 0.0078 1
Brugia malayi bHLH-PAS transcription factor 0.0026 0.0452 0.0452
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0026 0.0451 0.0647
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.003 0.0768 0.1102
Schistosoma mansoni single-minded 0.0035 0.1069 0.1535
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0096 0.5246 0.5246
Schistosoma mansoni hypothetical protein 0.0026 0.0451 0.0647
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Loa Loa (eye worm) sugar transporter 0.0065 0.3156 0.3156
Trypanosoma cruzi hexose transporter 0.002 0.0078 1
Schistosoma mansoni hypothetical protein 0.0065 0.3156 0.4531
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0026 0.0451 0.0647
Entamoeba histolytica hypothetical protein 0.0026 0.0451 0.5
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Echinococcus granulosus single minded 2 0.0026 0.0452 0.0649
Trypanosoma cruzi hexose transporter, putative 0.002 0.0078 1
Schistosoma mansoni glucose transport protein 0.0065 0.3156 0.4531
Loa Loa (eye worm) latrophilin receptor protein 2 0.003 0.0768 0.0768
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8557 0.8557
Trypanosoma cruzi hexose transporter, putative 0.002 0.0078 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.003 0.0768 0.1102
Leishmania major glucose transporter/membrane transporter D2, putative 0.002 0.0078 1
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Brugia malayi hypothetical protein 0.0116 0.6661 0.6661
Schistosoma mansoni hypothetical protein 0.0065 0.3173 0.4555
Loa Loa (eye worm) hypothetical protein 0.0116 0.6661 0.6661
Echinococcus granulosus GPCR family 2 0.003 0.0768 0.1102
Schistosoma mansoni aryl hydrocarbon receptor 0.0035 0.1069 0.1535
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8557 0.8557
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.003 0.0768 0.1102
Brugia malayi hypothetical protein 0.0026 0.0451 0.0451
Entamoeba histolytica hypothetical protein 0.0026 0.0451 0.5
Brugia malayi Sugar transporter family protein 0.0065 0.3156 0.3156
Trypanosoma brucei glucose transporter, putative 0.002 0.0078 1
Brugia malayi hypoxia-induced factor 1 0.0107 0.6044 0.6044
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0065 0.3156 0.4531
Brugia malayi latrophilin 2 splice variant baaae 0.0065 0.3173 0.3173
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Mycobacterium ulcerans putative regulatory protein 0.0026 0.0452 0.5
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0065 0.3156 0.4531
Schistosoma mansoni hypothetical protein 0.0121 0.6966 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0107 0.6044 0.6044
Schistosoma mansoni glucose transport protein 0.0065 0.3156 0.4531
Echinococcus granulosus General substrate transporter 0.0056 0.2529 0.363

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 9.33 uM PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 7.9433 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) 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
Potency (functional) 18.3564 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: Confirmation of Cherry Picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for Inhibitors of TGF-b: CCL64 Cells Orthogonal Assay for Cherry Picks. (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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