Detailed information for compound 1186534

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 442.553 | Formula: C27H30N4O2
  • H donors: 0 H acceptors: 2 LogP: 5.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2n(c1N(Cc1ccc(cc1)OC)C)cc(cc2)C(=O)N(Cc1ccccc1)C
  • InChi: 1S/C27H30N4O2/c1-5-24-26(29(2)17-21-11-14-23(33-4)15-12-21)31-19-22(13-16-25(31)28-24)27(32)30(3)18-20-9-7-6-8-10-20/h6-16,19H,5,17-18H2,1-4H3
  • InChiKey: NQRKCJPMMMGWGL-UHFFFAOYSA-N  

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 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
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
Brugia malayi 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
Leishmania braziliensis 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
Trypanosoma brucei gambiense 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
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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii 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
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
Candida albicans N terminus of cytosolic NADP-specific 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
Brugia malayi 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
Theileria parva isocitrate dehydrogenase (NADP+), 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
Trypanosoma cruzi 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 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
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
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, 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, 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
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
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
Leishmania donovani 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
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 mansoni 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
Echinococcus multilocularis isocitrate dehydrogenase 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 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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0124 0.0124
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.071 0.071
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0102 0.2717 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0129 0.0086
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0441 0.053
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0124 0.0131
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0129 0.0022
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.071 0.2261
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.148 0.148
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.071 0.2261
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4354 0.4354
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0441 0.0468
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Echinococcus multilocularis CAAX prenyl protease 2 0.0102 0.2717 0.4326
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0441 0.0441
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.148 0.148
Plasmodium vivax ataxin-2 like protein, putative 0.0053 0.0803 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0163 0.5101 0.5101
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.071 0.0753
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0596 0.0596
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0129 0.0006
Echinococcus granulosus CAAX prenyl protease 2 0.0102 0.2717 0.4326
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.0961 0.1101
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Echinococcus granulosus geminin 0.0189 0.6118 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.071 0.0978
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Trypanosoma brucei PAB1-binding protein , putative 0.0053 0.0803 0.2621
Brugia malayi hypothetical protein 0.0035 0.0062 0.0062
Brugia malayi RNA binding protein 0.0071 0.148 0.148
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0441 0.053
Brugia malayi MH2 domain containing protein 0.0144 0.4354 0.4354
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0129 0.0129
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0102 0.2717 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.071 0.0978
Brugia malayi beta-lactamase 0.0036 0.0124 0.0124
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0441 0.0468
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0803 0.2621
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0803 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0129 0.0129
Toxoplasma gondii LsmAD domain-containing protein 0.0053 0.0803 1
Brugia malayi CAAX amino terminal protease family protein 0.0102 0.2717 0.2717
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.071 0.2261
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0441 0.0441
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.071 0.0978
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0129 0.001
Echinococcus multilocularis tar DNA binding protein 0.0071 0.148 0.2263
Loa Loa (eye worm) hypothetical protein 0.0048 0.0596 0.0596
Schistosoma mansoni hypothetical protein 0.0189 0.6118 0.6487
Mycobacterium tuberculosis Possible penicillin-binding protein 0.023 0.7733 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0596 0.0596
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Loa Loa (eye worm) TAR-binding protein 0.0071 0.148 0.148
Brugia malayi hypothetical protein 0.0053 0.0803 0.0803
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.071 0.0594
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0102 0.2717 0.2626
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0441 0.053
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Loa Loa (eye worm) beta-lactamase 0.0036 0.0124 0.0124
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0129 0.0006
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0129 0.0006
Trichomonas vaginalis glutaminase, putative 0.0274 0.9432 0.9425
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0961 0.09
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.0961 0.1019
Echinococcus granulosus tar DNA binding protein 0.0071 0.148 0.2263
Mycobacterium leprae Probable lipase LipE 0.0036 0.0124 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0961 0.1398
Loa Loa (eye worm) hypothetical protein 0.0053 0.0803 0.0803
Brugia malayi Glycosyl hydrolases family 31 protein 0.0163 0.5101 0.5101
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Schistosoma mansoni hypothetical protein 0.0189 0.6118 0.6487
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.0961 0.0961
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.081 0.081
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0102 0.2717 0.288
Brugia malayi beta-lactamase family protein 0.0036 0.0124 0.0124
Echinococcus granulosus lysosomal alpha glucosidase 0.0163 0.5101 0.8303
Echinococcus multilocularis geminin 0.0189 0.6118 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0102 0.2717 0.288
Brugia malayi TAR-binding protein 0.0071 0.148 0.148
Mycobacterium ulcerans glutaminase 0.0274 0.9432 1
Trypanosoma brucei glucosidase, putative 0.0036 0.0129 0.0022
Schistosoma mansoni alpha-glucosidase 0.0141 0.4211 0.4465
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.071 0.2261
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0124 0.0131
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.071 0.2261
Leishmania major hypothetical protein, conserved 0.0053 0.0803 0.2621
Entamoeba histolytica CAAX prenyl protease family 0.0102 0.2717 1
Schistosoma mansoni alpha glucosidase 0.0036 0.0129 0.0137
Trypanosoma cruzi PAB1-binding protein , putative 0.0053 0.0803 0.2621
Plasmodium falciparum ataxin-2 like protein, putative 0.0053 0.0803 0.5
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0124 0.5
Trypanosoma brucei CAAX amino terminal protease, putative 0.0102 0.2717 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0441 0.053
Brugia malayi beta-lactamase family protein 0.0036 0.0124 0.0124
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0129 0.0022
Loa Loa (eye worm) glutaminase 2 0.0274 0.9432 0.9432
Trichomonas vaginalis glucosylceramidase, putative 0.0199 0.6517 0.6473
Loa Loa (eye worm) glutaminase 0.0274 0.9432 0.9432
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.0961 0.09
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0129 0.0006
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0129 0.0022
Trichomonas vaginalis glucosylceramidase, putative 0.0199 0.6517 0.6473
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0441 0.0468
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.0961 0.3231
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0596 0.0596
Schistosoma mansoni glutaminase 0.0274 0.9432 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2717 0.2717
Onchocerca volvulus 0.0094 0.2407 0.3809
Brugia malayi MAP kinase sur-1 0.0051 0.071 0.071
Giardia lamblia Hypothetical protein 0.0102 0.2717 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.5101 0.8303
Trypanosoma brucei protein kinase, putative 0.0051 0.071 0.2261
Brugia malayi glutaminase DH11.1 0.0274 0.9432 0.9432
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0102 0.2717 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.0961 0.1398
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.071 0.2261
Schistosoma mansoni alpha-glucosidase 0.0141 0.4211 0.4465
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0124 0.0124
Schistosoma mansoni tar DNA-binding protein 0.0071 0.148 0.157
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.071 0.2261
Onchocerca volvulus Glucosylceramidase homolog 0.0189 0.6118 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.071 0.8626
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Loa Loa (eye worm) hypothetical protein 0.0036 0.0124 0.0124
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4354 0.4354
Trichomonas vaginalis glucosylceramidase, putative 0.0189 0.6118 0.607
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.071 0.0978
Loa Loa (eye worm) RNA binding protein 0.0071 0.148 0.148
Echinococcus multilocularis lysosomal alpha glucosidase 0.0163 0.5101 0.8303
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0129 0.0006
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0129 0.001

Activities

Activity type Activity value Assay description Source 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.