Detailed information for compound 1540792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.512 | Formula: C23H23N3O3S
  • H donors: 1 H acceptors: 1 LogP: 4.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(cccc1OC)CNc1nc2cc(sc2c(=O)n1C)c1ccccc1C
  • InChi: 1S/C23H23N3O3S/c1-14-8-5-6-10-16(14)19-12-17-21(30-19)22(27)26(2)23(25-17)24-13-15-9-7-11-18(28-3)20(15)29-4/h5-12H,13H2,1-4H3,(H,24,25)
  • InChiKey: GTHMDRLMEANBQD-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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor 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
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 [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
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Theileria parva isocitrate dehydrogenase (NADP+), 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
Trypanosoma brucei 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
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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium berghei 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis 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
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
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
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
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
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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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
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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania braziliensis 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
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis 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
Trypanosoma congolense isocitrate dehydrogenase, 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
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 0.0082 0.5179 0.9062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.5689 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0678 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0251 0.0251
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.5689 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4726 0.8229
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0251 0.0251
Loa Loa (eye worm) hypothetical protein 0.012 0.8148 0.81
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0678 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4726 0.8229
Schistosoma mansoni hypothetical protein 0.0038 0.1733 0.2725
Brugia malayi TAR-binding protein 0.0076 0.4726 0.4726
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0678 1
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0678 1
Brugia malayi Latrophilin receptor protein 2 0.0038 0.1733 0.1733
Schistosoma mansoni hypothetical protein 0.0038 0.1733 0.2725
Schistosoma mansoni hypothetical protein 0.0038 0.1733 0.2725
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0089 0.5689 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4726 0.4726
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.1733 0.2725
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4726 0.459
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.5689 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.5689 1
Echinococcus granulosus GPCR family 2 0.0038 0.1733 0.2725
Loa Loa (eye worm) hypothetical protein 0.0025 0.0678 0.0438
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.5179 0.5179
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0678 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1733 0.152
Leishmania major hypothetical protein, conserved 0.0025 0.0678 1
Echinococcus multilocularis GPCR, family 2 0.0038 0.1733 0.2725
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0089 0.5689 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.4726 0.459
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0089 0.5689 0.5689
Brugia malayi RNA binding protein 0.0076 0.4726 0.4726
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4726 0.8229
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4726 0.459
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.8148 0.8148
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.1733 0.152
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.1733 0.1733
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.8148 0.81
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0678 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4726 0.8229
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.1733 0.2725
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0089 0.5689 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0251 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.1733 0.2725
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0089 0.5689 0.5578
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.8148 0.8148
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4726 0.8229
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4726 0.8229
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.1733 0.2725
Loa Loa (eye worm) hypothetical protein 0.0082 0.5179 0.5054
Schistosoma mansoni hypothetical protein 0.0038 0.1733 0.2725
Echinococcus granulosus tar DNA binding protein 0.0076 0.4726 0.8229
Brugia malayi hypothetical protein 0.0025 0.0678 0.0678
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0678 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No 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 for Inhibitors of ATXN expression. (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

Bibliographic References

No literature references available for this target.

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