Detailed information for compound 168591

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.657 | Formula: C31H36N6O2
  • H donors: 1 H acceptors: 2 LogP: 2.48 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN1CCN(C)CCn2cc(c3c2cccc3)C2=C(c3cn(CCN(CC1)C)c1ccccc31)C(=O)NC2=O
  • InChi: 1S/C31H36N6O2/c1-33-12-14-34(2)16-18-36-20-24(22-8-4-6-10-26(22)36)28-29(31(39)32-30(28)38)25-21-37(19-17-35(3)15-13-33)27-11-7-5-9-23(25)27/h4-11,20-21H,12-19H2,1-3H3,(H,32,38,39)
  • InChiKey: DQVPZOKGUAQGTM-UHFFFAOYSA-N  

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 protein kinase C, epsilon Starlite/ChEMBL References
Homo sapiens protein kinase C, alpha Starlite/ChEMBL References
Homo sapiens protein kinase C, beta Starlite/ChEMBL References
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References
Homo sapiens protein kinase C, gamma Starlite/ChEMBL References
Homo sapiens protein kinase C, delta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus serine:threonine protein kinase N2 Get druggable targets OG5_129314 All targets in OG5_129314
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Protein kinase C alpha type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis Protein kinase C, brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_129314 All targets in OG5_129314
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi protein kinase C II. Get druggable targets OG5_129314 All targets in OG5_129314
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K06068 novel protein kinase C, putative Get druggable targets OG5_129314 All targets in OG5_129314
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi Protein kinase c protein 2 Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) AGC/PKC/ETA protein kinase Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129482 All targets in OG5_129482
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum IPR000477,RNA-directed DNA polymerase (Reverse transcriptase),domain-containing Get druggable targets OG5_129482 All targets in OG5_129482
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus RNA directed DNA polymerase Get druggable targets OG5_129482 All targets in OG5_129482
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus Protein kinase C brain isozyme Get druggable targets OG5_129482 All targets in OG5_129482
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Candida albicans protein kinase C similar to S. cerevisiae PKC1 (YBL105C) Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis telomerase reverse transcriptase subunit Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis serine threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase C gamma type Get druggable targets OG5_129482 All targets in OG5_129482
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Schistosoma japonicum Protein kinase C epsilon type, putative Get druggable targets OG5_129314 All targets in OG5_129314
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129482 All targets in OG5_129482
Schistosoma japonicum Calcium-dependent protein kinase C, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus granulosus protein kinase c epsilon type Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus multilocularis serine:threonine protein kinase N2 Get druggable targets OG5_129314 All targets in OG5_129314
Schistosoma japonicum Protein kinase C gamma type, putative Get druggable targets OG5_129482 All targets in OG5_129482
Echinococcus multilocularis protein kinase c epsilon type Get druggable targets OG5_129314 All targets in OG5_129314
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus RNA directed DNA polymerase 0.0143 0.1503 0.1503
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0242 0.3284 0.3284
Echinococcus granulosus cytosolic malate dehydrogenase 0.0536 0.8565 0.8565
Echinococcus granulosus lactate dehydrogenase a 0.0616 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0342 0.5075 0.5925
Toxoplasma gondii lactate dehydrogenase LDH1 0.0616 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Loa Loa (eye worm) hypothetical protein 0.0143 0.1503 0.1503
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0493 0.7794 0.91
Echinococcus multilocularis L lactate dehydrogenase 0.0237 0.3195 0.3195
Loa Loa (eye worm) malate dehydrogenase 0.0493 0.7794 0.7794
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Schistosoma mansoni L-lactate dehydrogenase 0.0379 0.5742 0.5742
Brugia malayi Protein kinase c protein 2 0.0189 0.2331 0.2331
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0536 0.8565 0.8565
Toxoplasma gondii malate dehydrogenase MDH 0.0616 1 1
Echinococcus multilocularis malate dehydrogenase 0.0493 0.7794 0.7794
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0182 0.2215 0.2215
Trypanosoma brucei glycosomal malate dehydrogenase 0.0493 0.7794 0.91
Echinococcus granulosus L lactate dehydrogenase B chain 0.0616 1 1
Loa Loa (eye worm) hypothetical protein 0.0616 1 1
Entamoeba histolytica malate dehydrogenase, putative 0.0536 0.8565 0.8565
Trypanosoma brucei malate dehydrogenase-related 0.0379 0.5742 0.6704
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0493 0.7794 0.91
Schistosoma mansoni malate dehydrogenase 0.0616 1 1
Echinococcus granulosus protein kinase C gamma type 0.0204 0.2596 0.2596
Loa Loa (eye worm) hypothetical protein 0.0221 0.2914 0.2914
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0536 0.8565 0.8565
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.2619 0.2619
Schistosoma mansoni atypical protein kinase C 0.0093 0.0609 0.0609
Echinococcus multilocularis protein kinase c iota type 0.0093 0.0609 0.0609
Echinococcus granulosus protein kinase c epsilon type 0.0182 0.2215 0.2215
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0536 0.8565 1
Echinococcus granulosus lactate dehydrogenase protein 0.0616 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1931 0.1931
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0536 0.8565 0.5
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0536 0.8565 0.8565
Giardia lamblia Malate dehydrogenase 0.0536 0.8565 1
Echinococcus granulosus malate dehydrogenase 0.0493 0.7794 0.7794
Toxoplasma gondii lactate dehydrogenase LDH2 0.0616 1 1
Loa Loa (eye worm) malate dehydrogenase 0.0536 0.8565 0.8565
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0143 0.1503 0.1503
Entamoeba histolytica malate dehydrogenase, putative 0.0616 1 1
Onchocerca volvulus 0.0167 0.1931 1
Trypanosoma brucei cytosolic malate dehydrogenase 0.0536 0.8565 1
Leishmania major malate dehydrogenase 0.0493 0.7794 0.7794
Plasmodium falciparum L-lactate dehydrogenase 0.0616 1 1
Leishmania major malate dehydrogenase, putative 0.0616 1 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0379 0.5742 0.6704
Schistosoma mansoni serine/threonine protein kinase 0.0242 0.3284 0.3284
Echinococcus multilocularis protein kinase c epsilon type 0.0182 0.2215 0.2215
Chlamydia trachomatis malate dehydrogenase 0.0536 0.8565 0.5
Echinococcus granulosus cytosolic malate dehydrogenase 0.0536 0.8565 0.8565
Plasmodium vivax malate dehydrogenase, putative 0.0616 1 1
Schistosoma mansoni malate dehydrogenase 0.0493 0.7794 0.7794
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0536 0.8565 1
Plasmodium falciparum lactate dehydrogenase, putative 0.0379 0.5742 0.5742
Schistosoma mansoni malate dehydrogenase 0.0536 0.8565 0.8565
Loa Loa (eye worm) hypothetical protein 0.0167 0.1931 0.1931
Entamoeba histolytica PH domain containing protein kinase, putative 0.0085 0.0465 0.0465
Schistosoma mansoni serine/threonine protein kinase 0.0242 0.3284 0.3284
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0379 0.5742 0.5742
Echinococcus multilocularis malate dehydrogenase 0.0493 0.7794 0.7794
Echinococcus granulosus protein kinase c iota type 0.0093 0.0609 0.0609
Echinococcus multilocularis lactate dehydrogenase a 0.0616 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0536 0.8565 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0493 0.7794 0.91
Leishmania major cytosolic malate dehydrogenase 0.0536 0.8565 0.8565
Leishmania major glycosomal malate dehydrogenase 0.0493 0.7794 0.7794
Loa Loa (eye worm) hypothetical protein 0.0181 0.2191 0.2191
Mycobacterium ulcerans malate dehydrogenase 0.0536 0.8565 0.5
Echinococcus granulosus serine:threonine protein kinase N2 0.0085 0.0465 0.0465
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0536 0.8565 0.8565
Echinococcus multilocularis lactate dehydrogenase a 0.0616 1 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0616 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0536 0.8565 1
Plasmodium vivax lactate dehydrogenase 0.0616 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0536 0.8565 1
Leishmania major mitochondrial malate dehydrogenase 0.0493 0.7794 0.7794
Schistosoma mansoni malate dehydrogenase 0.0536 0.8565 0.8565
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Schistosoma mansoni L-lactate dehydrogenase 0.0616 1 1
Echinococcus multilocularis serine threonine protein kinase 0.0204 0.2596 0.2596
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0536 0.8565 1
Echinococcus granulosus lactate dehydrogenase a 0.0616 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Leishmania major malate dehydrogenase, putative 0.0379 0.5742 0.5742
Loa Loa (eye worm) hypothetical protein 0.0167 0.1931 0.1931
Echinococcus multilocularis lactate dehydrogenase a 0.0616 1 1
Echinococcus granulosus L lactate dehydrogenase 0.0237 0.3195 0.3195
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0493 0.7794 0.91
Schistosoma mansoni serine/threonine protein kinase 0.0182 0.2215 0.2215
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0242 0.3284 0.3284
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0536 0.8565 0.5
Echinococcus multilocularis RNA directed DNA polymerase 0.0143 0.1503 0.1503
Trichomonas vaginalis malate dehydrogenase, putative 0.0379 0.5742 0.6704
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0616 1 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0138 0.1417 0.1417
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0151 0.1643 0.1643
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0493 0.7794 0.91
Trichomonas vaginalis malate dehydrogenase, putative 0.0185 0.2252 0.2629
Echinococcus granulosus malate dehydrogenase 0.0493 0.7794 0.7794
Trichomonas vaginalis malate dehydrogenase, putative 0.0536 0.8565 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0616 1 0.5
Plasmodium falciparum malate dehydrogenase 0.0616 1 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0493 0.7794 0.7794
Brugia malayi protein kinase C II. 0.0182 0.2215 0.2215

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.39 uM Glycogen synthase activity of HEK293 cells, inhibition of GSK-3beta ChEMBL. 12941331
IC50 (binding) = 0.027 uM Inhibition of Protein kinase C beta 2 ChEMBL. 12941331
IC50 (binding) = 0.027 uM Inhibition of Protein kinase C beta 2 ChEMBL. 12941331
IC50 (binding) = 0.031 uM Inhibition of Protein kinase C beta 1 ChEMBL. 12941331
IC50 (binding) = 0.031 uM Inhibition of Protein kinase C beta 1 ChEMBL. 12941331
IC50 (binding) = 0.043 uM Inhibition of Glycogen synthase kinase-3 beta ChEMBL. 12941331
IC50 (binding) = 0.043 uM Inhibition of Glycogen synthase kinase-3 beta ChEMBL. 12941331
IC50 (functional) = 0.082 uM Inhibition of PKC-beta II mediated IL-8 release from HEK293 cells by ELISA ChEMBL. 12941331
IC50 (functional) = 0.082 uM Inhibition of PKC-beta II mediated IL-8 release from HEK293 cells by ELISA ChEMBL. 12941331
IC50 (binding) = 0.17 uM Inhibition of Protein kinase C epsilon ChEMBL. 12941331
IC50 (binding) = 0.17 uM Inhibition of Protein kinase C epsilon ChEMBL. 12941331
IC50 (binding) = 0.29 uM Inhibition of Protein kinase C alpha ChEMBL. 12941331
IC50 (binding) = 0.29 uM Inhibition of Protein kinase C alpha ChEMBL. 12941331
IC50 (binding) = 1.16 uM Inhibition of Protein kinase C delta ChEMBL. 12941331
IC50 (binding) = 1.16 uM Inhibition of Protein kinase C delta ChEMBL. 12941331
IC50 (binding) = 1.57 uM Inhibition of Protein kinase C gamma ChEMBL. 12941331
IC50 (binding) = 1.57 uM Inhibition of Protein kinase C gamma ChEMBL. 12941331
Inhibition (binding) = 40 % Inhibition of Protein kinase C zeta at 1 microM ChEMBL. 12941331
Inhibition (binding) = 40 % Inhibition of Protein kinase C zeta at 1 microM ChEMBL. 12941331

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

1 literature reference was collected for this gene.

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