Detailed information for compound 1531345

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 495.558 | Formula: C24H28F3N3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.28 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSCCC(C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)NC(=O)COc1ccccc1
  • InChi: 1S/C24H28F3N3O3S/c1-34-15-10-21(28-22(31)17-33-20-8-3-2-4-9-20)23(32)30-13-11-29(12-14-30)19-7-5-6-18(16-19)24(25,26)27/h2-9,16,21H,10-15,17H2,1H3,(H,28,31)
  • InChiKey: KRBZQUZQGLMMKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Homo sapiens geminin, DNA replication inhibitor 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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) 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 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans cytosolic NADP-specific 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
Echinococcus multilocularis NADP dependent 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
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense isocitrate dehydrogenase, putative 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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. 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
Schistosoma mansoni NADP-specific 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
Toxoplasma gondii 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
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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 brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 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
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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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
Trypanosoma brucei gambiense isocitrate dehydrogenase, 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 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 knowlesi isocitrate dehydrogenase [NADP], mitochondrial, 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
Candida albicans C terminus of cytosolic 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent 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 TAR DNA-binding protein 43, putative 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 NADP dependent 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
Toxoplasma gondii 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) 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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Neospora caninum Isocitrate dehydrogenase-like protein, related 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
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], 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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Leishmania major 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MH2 domain containing protein 0.0144 0.6778 0.897
Echinococcus granulosus muscleblind protein 0.0145 0.6841 0.6807
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0109 0.0076
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1466 0.1887
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0377 0.31
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3171 0.3096
Brugia malayi Muscleblind-like protein 0.0145 0.6841 0.9055
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0969 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0377 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0969 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0969 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0111 0.0002
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0969 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0111 0.0078
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0969 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1466 0.1372
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3171 0.3096
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0377 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.3171 0.4163
Echinococcus multilocularis muscleblind protein 0.0145 0.6841 0.6807
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3171 0.3096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1466 0.1372
Loa Loa (eye worm) hypothetical protein 0.006 0.2302 0.3003
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.7544 0.7517
Schistosoma mansoni alpha-glucosidase 0.0136 0.6367 0.6327
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1466 0.1372
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3171 0.4163
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0377 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0969 0.0869
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0377 0.31
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0969 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0969 0.0869
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0111 0.0002
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6778 0.8977
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0969 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0111 0.0002
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0111 0.0002
Loa Loa (eye worm) hypothetical protein 0.0041 0.1287 0.1648
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0377 0.31
Brugia malayi TAR-binding protein 0.0076 0.3171 0.4118
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0377 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6778 0.8977
Loa Loa (eye worm) hypothetical protein 0.0145 0.6841 0.9062
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3171 0.4118
Brugia malayi Glycosyl hydrolases family 31 protein 0.0159 0.7544 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0377 1
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0111 0.0002
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3171 0.3096
Trypanosoma brucei glucosidase, putative 0.0035 0.0969 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.3171 0.3096
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3171 0.3096
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0969 0.5
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0969 0.5
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0377 0.036
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0433
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0377 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1287 0.1585
Echinococcus granulosus lysosomal alpha glucosidase 0.0159 0.7544 0.7517
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0969 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Echinococcus multilocularis muscleblind protein 1 0.0145 0.6841 0.6807
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2302 0.295
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0.0111 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0377 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1466 0.1372
Schistosoma mansoni hypothetical protein 0.0041 0.1287 0.1191
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0052 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0969 0.1223
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2302 0.295
Schistosoma mansoni alpha-glucosidase 0.0136 0.6367 0.6327
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0969 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0377 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0109 0.0076
Echinococcus multilocularis geminin 0.0205 1 1
Onchocerca volvulus 0.0092 0.3981 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0111 0.0002
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0377 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1466 0.1372
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0111 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3171 0.4163
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0052 0.139
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0377 0.036
Schistosoma mansoni alpha glucosidase 0.0035 0.0969 0.0869
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0969 0.5
Brugia malayi RNA binding protein 0.0076 0.3171 0.4118
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0159 0.7544 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0111 0.0002
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0377 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0969 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0969 0.1157
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3171 0.3096
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0969 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1466 0.1372
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0111 0.0002
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0111 0.2938
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0433
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1466 0.1372
Loa Loa (eye worm) hypothetical protein 0.0024 0.0377 0.0433
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0969 0.5
Mycobacterium ulcerans hypothetical protein 0.0024 0.0377 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0377 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0111 0.0002
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0377 0.036
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2302 0.3003
Echinococcus multilocularis lysosomal alpha glucosidase 0.0159 0.7544 0.7517
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1466 0.1825
Loa Loa (eye worm) hypothetical protein 0.0145 0.6841 0.9062

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.6513 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (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 for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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