Detailed information for compound 1164632

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 478.381 | Formula: C25H24BrN3O2
  • H donors: 1 H acceptors: 3 LogP: 3.6 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C[C@@H]1[C@@H](Cc2ccccc2)CN(C1=O)Cc1cccnc1)Nc1ccc(cc1)Br
  • InChi: 1S/C25H24BrN3O2/c26-21-8-10-22(11-9-21)28-24(30)14-23-20(13-18-5-2-1-3-6-18)17-29(25(23)31)16-19-7-4-12-27-15-19/h1-12,15,20,23H,13-14,16-17H2,(H,28,30)/t20-,23+/m0/s1
  • InChiKey: YNAGVMVXCQRHIZ-NZQKXSOJSA-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 ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, 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
Leishmania mexicana 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
Brugia malayi Isocitrate dehydrogenase 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
Trypanosoma congolense isocitrate dehydrogenase, putative 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 cruzi 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
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
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
Trypanosoma brucei 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
Toxoplasma gondii 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
Trypanosoma cruzi 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
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
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, 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
Leishmania infantum 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
Candida albicans N terminus of cytosolic 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
Leishmania braziliensis 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
Brugia malayi isocitrate dehydrogenase 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
Echinococcus multilocularis 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
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
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 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
Candida albicans C terminus of 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
Echinococcus multilocularis NADP dependent 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.1603 0.1879
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0049 0.2198 0.2577
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1934 0.2266
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1934 0.2266
Brugia malayi RNA binding protein 0.0134 0.8531 0.8531
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1934 0.2266
Loa Loa (eye worm) RNA binding protein 0.0134 0.8531 0.8531
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0154 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1934 0.2266
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.6389 0.6389
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0154 1 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.8531 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1934 0.1934
Loa Loa (eye worm) TAR-binding protein 0.0134 0.8531 0.8531
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1934 0.2266
Schistosoma mansoni hypothetical protein 0.0049 0.2198 0.2577
Brugia malayi latrophilin 2 splice variant baaae 0.0105 0.6389 0.6389
Brugia malayi TAR-binding protein 0.0134 0.8531 0.8531
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1934 0.2266
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1934 0.2266
Loa Loa (eye worm) hypothetical protein 0.0049 0.2198 0.2198
Loa Loa (eye worm) latrophilin receptor protein 2 0.0049 0.2198 0.2198
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0049 0.2198 0.2577
Echinococcus multilocularis GPCR, family 2 0.0049 0.2198 0.2577
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.1603 0.1879
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0049 0.2198 0.2198
Schistosoma mansoni tar DNA-binding protein 0.0134 0.8531 1
Schistosoma mansoni hypothetical protein 0.0041 0.1603 0.1879
Brugia malayi Latrophilin receptor protein 2 0.0049 0.2198 0.2198
Echinococcus multilocularis tar DNA binding protein 0.0134 0.8531 1
Entamoeba histolytica hypothetical protein 0.0041 0.1603 0.5
Schistosoma mansoni hypothetical protein 0.0105 0.6389 0.7489
Schistosoma mansoni hypothetical protein 0.0049 0.2198 0.2577
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0019 0 0.5
Echinococcus granulosus GPCR family 2 0.0049 0.2198 0.2577
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0 0.5
Entamoeba histolytica hypothetical protein 0.0041 0.1603 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.2198 0.2577
Schistosoma mansoni tar DNA-binding protein 0.0134 0.8531 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0049 0.2198 0.2577
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.8531 0.8531
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0049 0.2198 0.2577
Brugia malayi hypothetical protein 0.0041 0.1603 0.1603
Schistosoma mansoni hypothetical protein 0.0049 0.2198 0.2577
Toxoplasma gondii isocitrate dehydrogenase 0.0019 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.8531 0.8531
Entamoeba histolytica hypothetical protein 0.0041 0.1603 0.5
Schistosoma mansoni tar DNA-binding protein 0.0134 0.8531 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.1603 0.1879
Echinococcus granulosus tar DNA binding protein 0.0134 0.8531 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.8531 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1934 0.1934
Entamoeba histolytica hypothetical protein 0.0041 0.1603 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 25.1189 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) 35.4813 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) 39.8107 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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