Detailed information for compound 1122979

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.562 | Formula: C28H28N6O
  • H donors: 3 H acceptors: 4 LogP: 4.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cncc(c1Nc1ccc2c(c1C)cc[nH]2)/C=C/c1cccc(n1)CN1CCC(CC1)O
  • InChi: 1S/C28H28N6O/c1-19-25-9-12-31-27(25)8-7-26(19)33-28-20(16-30-17-21(28)15-29)5-6-22-3-2-4-23(32-22)18-34-13-10-24(35)11-14-34/h2-9,12,16-17,24,31,35H,10-11,13-14,18H2,1H3,(H,30,33)/b6-5+
  • InChiKey: OXPLGRNOXPCLEB-AATRIKPKSA-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 protein kinase C, delta Starlite/ChEMBL References
Homo sapiens protein kinase C, theta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Onchocerca volvulus Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132502 All targets in OG5_132502
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
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.0651 0.8342
Brugia malayi Protein kinase domain containing protein 0.0019 0.0004 0.003
Onchocerca volvulus 0.0231 0.1614 0.6759
Echinococcus granulosus histone lysine methyltransferase setb 0.0046 0.0207 0.0207
Brugia malayi Protein kinase domain containing protein 0.0026 0.0057 0.0409
Echinococcus multilocularis serine:threonine protein kinase N2 0.0026 0.0057 0.0057
Schistosoma mansoni atypical protein kinase C 0.0044 0.0196 0.0196
Entamoeba histolytica protein kinase, putative 0.0026 0.0057 1
Schistosoma mansoni zinc finger protein 0.0019 0.0005 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0062 0.033 0.033
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0019 0.0004 0.0004
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0026 0.0057 0.0222
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.0208 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0083 0.0083
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.0208 0.5
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0046 0.0207 0.0207
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.031 0.031
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0026 0.0057 0.0222
Loa Loa (eye worm) hypothetical protein 0.0037 0.0143 0.0552
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0026 0.0057 0.0057
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0306 0.0306
Brugia malayi protein kinase C3,putative 0.0019 0.0004 0.003
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0013 0.0049
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0027 0.0027
Schistosoma mansoni tar DNA-binding protein 0.0062 0.033 0.033
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.0208 0.0805
Onchocerca volvulus 0.0333 0.2388 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.033 0.1279
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0352 0.2527 0.9778
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.033 0.2357
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.0651 0.8342
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.031 0.031
Loa Loa (eye worm) AGC/PKN protein kinase 0.0026 0.0057 0.0222
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.031 0.031
Brugia malayi PHD-finger family protein 0.0024 0.0044 0.0315
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0057 0.0057
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.031 1
Schistosoma mansoni protein kinase C mu 0.0019 0.0004 0.0004
Echinococcus granulosus Protein kinase C brain isozyme 0.0044 0.0196 0.0196
Brugia malayi Thioredoxin reductase 0.0046 0.0208 0.1484
Loa Loa (eye worm) hypothetical protein 0.0333 0.2388 0.9243
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0299 0.0299
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0074 0.0074
Schistosoma mansoni microtubule-associated protein tau 0.1338 1 1
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.0651 0.8342
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Schistosoma mansoni bromodomain containing protein 0.0061 0.0325 0.0325
Echinococcus granulosus zinc finger protein 0.0019 0.0005 0.0005
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.031 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0046 0.0207 0.0207
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0083 0.0083
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0057 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0062 0.033 0.033
Echinococcus multilocularis serine:threonine protein kinase N2 0.0026 0.0057 0.0057
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.074 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0306 0.9635
Brugia malayi Bromodomain containing protein 0.0037 0.0142 0.1014
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.031 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.074 1
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0306 0.0306
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0057 0.0057
Brugia malayi Protein kinase domain containing protein 0.0026 0.0057 0.0409
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0026 0.0057 0.0222
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Brugia malayi Pre-SET motif family protein 0.0203 0.1402 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.0651 0.8342
Brugia malayi C1-like domain containing protein 0.0019 0.0004 0.003
Brugia malayi TAR-binding protein 0.0062 0.033 0.2357
Loa Loa (eye worm) hypothetical protein 0.0359 0.2584 1
Brugia malayi Bromodomain containing protein 0.0072 0.0411 0.2932
Entamoeba histolytica protein kinase, putative 0.0026 0.0057 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0207 0.0803
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.0057 0.0057
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0306 0.185
Trypanosoma brucei trypanothione reductase 0.0046 0.0208 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.0208 0.5
Loa Loa (eye worm) hypothetical protein 0.0333 0.2388 0.9243
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0004 0.0004
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0019 0.0004 0.003
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.074 1
Brugia malayi Protein kinase c protein 2 0.0019 0.0004 0.003
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0196 0.0196
Mycobacterium tuberculosis Probable reductase 0.0104 0.0651 0.8342
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.0068 0.038 0.1469
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0196 0.0196
Plasmodium falciparum glutathione reductase 0.0046 0.0208 0.5
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0026 0.0057 0.0057
Loa Loa (eye worm) AGC/NDR protein kinase 0.0026 0.0057 0.0222
Brugia malayi protein kinase C II. 0.0044 0.0196 0.1396
Entamoeba histolytica protein kinase, putative 0.0026 0.0057 1
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Echinococcus granulosus tar DNA binding protein 0.0062 0.033 0.033
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0196 0.0196
Schistosoma mansoni hypothetical protein 0.002 0.0013 0.0013
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0044 0.0196 0.0757
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0125 0.0125
Schistosoma mansoni tar DNA-binding protein 0.0062 0.033 0.033
Loa Loa (eye worm) hypothetical protein 0.0333 0.2388 0.9243
Loa Loa (eye worm) hypothetical protein 0.0041 0.0174 0.0673
Echinococcus multilocularis tar DNA binding protein 0.0062 0.033 0.033
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Loa Loa (eye worm) hypothetical protein 0.0039 0.016 0.0619
Echinococcus multilocularis serine threonine protein kinase 0.0026 0.0057 0.0057
Loa Loa (eye worm) AGC/AKT protein kinase 0.0026 0.0057 0.0222
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0019 0.0004 0.0016
Echinococcus granulosus serine:threonine protein kinase N2 0.0026 0.0057 0.0057
Onchocerca volvulus 0.0029 0.0083 0.0346
Echinococcus multilocularis microtubule associated protein 2 0.1338 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.1402 0.5424
Schistosoma mansoni tar DNA-binding protein 0.0062 0.033 0.033
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0044 0.0196 0.0196
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0306 0.0306
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0019 0.0004 0.0016
Brugia malayi Protein kinase domain containing protein 0.0026 0.0057 0.0409
Echinococcus multilocularis serine:threonine protein kinase 38 0.0026 0.0057 0.0057
Echinococcus granulosus NDR protein kinase 0.0026 0.0057 0.0057
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0306 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.074 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.0208 0.6788
Echinococcus multilocularis protein kinase c iota type 0.0044 0.0196 0.0196
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0026 0.0057 0.0057
Brugia malayi Hr1 repeat family protein 0.0026 0.0057 0.0409
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0253 0.0981
Echinococcus multilocularis protein kinase c epsilon type 0.0044 0.0196 0.0196
Echinococcus granulosus protein kinase C gamma type 0.0026 0.0057 0.0057
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Loa Loa (eye worm) glutathione reductase 0.0046 0.0208 0.0805
Echinococcus granulosus protein kinase c iota type 0.0044 0.0196 0.0196
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0083 0.2695
Echinococcus granulosus protein kinase c epsilon type 0.0044 0.0196 0.0196
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0299 0.0299
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0026 0.0057 0.0057
Schistosoma mansoni serine/threonine protein kinase 0.0019 0.0004 0.0004
Brugia malayi RNA binding protein 0.0062 0.033 0.2357
Brugia malayi p70 ribosomal S6 kinase beta 0.0026 0.0057 0.0409
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.033 0.1279
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0026 0.0057 0.0057
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0306 0.0306
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0019 0.0004 0.0004
Plasmodium vivax glutathione reductase, putative 0.0046 0.0208 1
Trichomonas vaginalis set domain proteins, putative 0.0231 0.1614 1
Echinococcus multilocularis zinc finger protein 0.0019 0.0005 0.0005
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0027 0.0027
Brugia malayi glutathione reductase 0.0046 0.0208 0.1484
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.031 0.192
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0027 0.0027
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0125 0.0125
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.031 0.2212
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.0208 0.0208
Entamoeba histolytica protein kinase, putative 0.0026 0.0057 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0083 0.0589
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.0208 0.0208
Trichomonas vaginalis AGC family protein kinase 0.0026 0.0057 0.0027
Schistosoma mansoni serine/threonine kinase 0.0026 0.0057 0.0057
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0026 0.0057 0.0222
Loa Loa (eye worm) TAR-binding protein 0.0062 0.033 0.1279
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.0651 0.8342
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0026 0.0057 0.0057
Toxoplasma gondii AGC kinase 0.0026 0.0057 0.1871

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.1 nM Inhibition of PKCtheta ChEMBL. 20153643
IC50 (binding) = 43 nM Inhibition of PKCdelta ChEMBL. 20153643

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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