Detailed information for compound 1571593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.406 | Formula: C22H20N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.88 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1(C)Oc2c(C1)c(ccn2)c1ccccc1)NCc1ccccc1
  • InChi: 1S/C22H20N2O2/c1-22(21(25)24-15-16-8-4-2-5-9-16)14-19-18(12-13-23-20(19)26-22)17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,24,25)
  • InChiKey: ZCQXLQRMHBGICP-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 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
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, 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
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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein 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
Echinococcus multilocularis isocitrate dehydrogenase 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
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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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
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
Leishmania infantum 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
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
Echinococcus multilocularis NADP dependent 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 major isocitrate dehydrogenase [NADP], mitochondrial precursor, 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 yoelii isocitrate dehydrogenase, NADP-dependent 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
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein 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 brucei isocitrate dehydrogenase, 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
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 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 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
Trypanosoma cruzi 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
Candida albicans cytosolic NADP-specific 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
Candida albicans Mitochondrial 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 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
Plasmodium knowlesi 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 %
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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0323 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0309 0.081
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0046 0.0154
Mycobacterium leprae Probable lipase LipE 0.0036 0.0309 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0034 0.0276 0.0232
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0144 0.3516
Schistosoma mansoni hypothetical protein 0.0171 0.236 0.2325
Echinococcus granulosus geminin 0.0171 0.236 0.2325
Leishmania major hypothetical protein, conserved 0.0025 0.0144 0.3516
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.0463 0.0419
Brugia malayi hypothetical protein 0.0025 0.0144 0.0529
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0309 0.081
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0323 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0309 0.081
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0144 0.3516
Leishmania major hypothetical protein, conserved 0.0036 0.0309 0.9464
Loa Loa (eye worm) hypothetical protein 0.0036 0.0309 0.1183
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0037 0.0323 0.0279
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0309 0.081
Loa Loa (eye worm) glutamate receptor 0.0041 0.0377 0.1447
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0309 0.9464
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0037 0.0323 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0309 0.1183
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.0319 0.1203
Toxoplasma gondii ABC1 family protein 0.0036 0.0309 0.9464
Schistosoma mansoni hypothetical protein 0.0041 0.0382 0.0338
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0672 0.2561
Loa Loa (eye worm) hypothetical protein 0.006 0.0672 0.2577
Mycobacterium tuberculosis Conserved protein 0.0036 0.0309 0.081
Schistosoma mansoni ap endonuclease 0.0037 0.0323 0.0279
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0309 0.1183
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0037 0.0323 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0045 0.0174
Schistosoma mansoni microtubule-associated protein tau 0.0672 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0521 0.1998
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0309 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0037 0.0323 0.124
Loa Loa (eye worm) hypothetical protein 0.0182 0.2536 0.9718
Brugia malayi isocitrate dehydrogenase 0.0019 0.0046 0.0154
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0037 0.0323 0.0279
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0672 0.2561
Loa Loa (eye worm) beta-lactamase 0.0036 0.0309 0.1183
Loa Loa (eye worm) hypothetical protein 0.0036 0.0309 0.1183
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0309 0.081
Brugia malayi beta-lactamase 0.0036 0.0309 0.1163
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0037 0.0323 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0144 0.3516
Echinococcus multilocularis geminin 0.0171 0.236 0.2325
Loa Loa (eye worm) hypothetical protein 0.0036 0.0309 0.1183
Loa Loa (eye worm) SET domain-containing protein 0.0187 0.2609 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0309 0.0264
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0309 0.9464
Loa Loa (eye worm) hypothetical protein 0.0036 0.0309 0.1183
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0037 0.0323 1
Toxoplasma gondii exonuclease III APE 0.0037 0.0323 1
Mycobacterium tuberculosis Conserved protein 0.0036 0.0309 0.081
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0046 0.0176
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0144 0.3516
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0.0323 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.1952 0.7475
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0037 0.0323 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0144 0.055
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0144 0.3516
Echinococcus granulosus metabotropic glutamate receptor 5 0.005 0.0521 0.0478
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0187 0.2609 0.2576
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0045 0.0174
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1952 0.7481
Brugia malayi beta-lactamase family protein 0.0036 0.0309 0.1163
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0144 0.3516
Onchocerca volvulus 0.0182 0.2536 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0041 0.0377 0.1427
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0309 0.081
Brugia malayi exodeoxyribonuclease III family protein 0.0037 0.0323 0.122
Schistosoma mansoni metabotropic glutamate receptor 0.0034 0.0276 0.0232
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0309 0.9464
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0672 0.2577
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0.0323 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.3291 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 0.0521 0.0478
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0034 0.0276 0.0232
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0037 0.0323 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0037 0.0323 0.0855
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0309 0.9464
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0045 0.0152
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0309 0.1163
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0309 0.081
Loa Loa (eye worm) hypothetical protein 0.0041 0.0382 0.1465
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0309 0.0264
Brugia malayi metabotropic glutamate receptor type 2 0.002 0.0059 0.0202
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0309 0.0264
Trichomonas vaginalis ap endonuclease, putative 0.0037 0.0323 1
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0187 0.2609 0.2576
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0144 0.3516
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0.0323 0.5
Schistosoma mansoni ap endonuclease 0.0037 0.0323 0.0279
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0309 0.0264
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1952 0.7481
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0045 0.0152
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0382 0.1446
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0037 0.0323 1
Schistosoma mansoni metabotropic glutamate receptor 0.002 0.0059 0.0013
Schistosoma mansoni hypothetical protein 0.0171 0.236 0.2325
Brugia malayi hypothetical protein 0.0182 0.2536 0.9717
Brugia malayi beta-lactamase family protein 0.0036 0.0309 0.1163
Brugia malayi SET domain containing protein 0.0187 0.2609 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0309 0.1183
Echinococcus multilocularis microtubule associated protein 2 0.0672 1 1
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0309 0.081
Schistosoma mansoni enhancer of zeste ezh 0.0187 0.2609 0.2576

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8913 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1095 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) 10 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) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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