Detailed information for compound 1729117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.967 | Formula: C23H28ClN7O2
  • H donors: 3 H acceptors: 4 LogP: 1.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)C(NC(=O)C1(N)CCN(CC1)c1ncnc2c1cc[nH]2)CC(=O)N(C)C
  • InChi: 1S/C23H28ClN7O2/c1-30(2)19(32)13-18(15-3-5-16(24)6-4-15)29-22(33)23(25)8-11-31(12-9-23)21-17-7-10-26-20(17)27-14-28-21/h3-7,10,14,18H,8-9,11-13,25H2,1-2H3,(H,29,33)(H,26,27,28)
  • InChiKey: LQQPFOMYANFEHH-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 Rho-associated, coiled-coil containing protein kinase 2 Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Rho-associated protein kinase 1, putative Get druggable targets OG5_131020 All targets in OG5_131020
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum IPR002219,Protein kinase C, phorbol ester/diacylglycerol binding,domain-containing Get druggable targets OG5_131020 All targets in OG5_131020
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis rho associated protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus rho-associated protein kinase 1 Get druggable targets OG5_131020 All targets in OG5_131020
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131020 All targets in OG5_131020
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Onchocerca volvulus Get druggable targets OG5_131020 All targets in OG5_131020
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
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
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0048 0.0599 0.1328
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0334 0.6006 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0334 0.6006 1
Onchocerca volvulus 0.0259 0.4591 1
Entamoeba histolytica protein kinase, putative 0.0041 0.0466 1
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0048 0.0599 1
Brugia malayi Pax transcription factor protein 2 0.0259 0.4591 0.4354
Loa Loa (eye worm) AGC/AKT protein kinase 0.0041 0.0466 0.0049
Echinococcus granulosus ornithine aminotransferase 0.0048 0.0599 0.1507
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0025 0.0182 0.0043
Echinococcus multilocularis Aminotransferase class III 0.0048 0.0599 0.1507
Plasmodium vivax ornithine aminotransferase, putative 0.0048 0.0599 1
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0028 0.0228 1
Entamoeba histolytica protein kinase, putative 0.0038 0.042 0.836
Echinococcus multilocularis rho associated protein kinase 0.0176 0.3021 1
Schistosoma mansoni serine/threonine protein kinase 0.0176 0.3021 1
Mycobacterium ulcerans hypothetical protein 0.0334 0.6006 1
Echinococcus granulosus Aminotransferase class III 0.0048 0.0599 0.1507
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Echinococcus granulosus rho-associated protein kinase 1 0.0176 0.3021 1
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0048 0.0599 0.5
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Onchocerca volvulus 0.0176 0.3021 0.0077
Brugia malayi Protein kinase domain containing protein 0.0041 0.0466 0.0049
Entamoeba histolytica protein kinase, putative 0.0041 0.0466 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0048 0.0599 0.0187
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0334 0.6006 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0048 0.0599 0.5
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0025 0.0182 0.0043
Trypanosoma brucei rac serine-threonine kinase, putative 0.0041 0.0466 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0334 0.6006 1
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.0599 0.1507
Echinococcus granulosus serine/threonine protein kinase 0.0028 0.0228 0.0207
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Echinococcus granulosus serine threonine protein kinase nrc 0.0025 0.0182 0.0043
Loa Loa (eye worm) pax transcription factor protein 2 0.0259 0.4591 0.4354
Trypanosoma cruzi Protein kinase B 0.0028 0.0228 1
Echinococcus multilocularis rac serine:threonine kinase 0.0028 0.0228 0.0207
Giardia lamblia Kinase, AGC PKA 0.0025 0.0182 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0048 0.0599 0.1507
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0466 0.0777
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0228 0.164
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0334 0.6006 1
Plasmodium falciparum ornithine aminotransferase 0.0048 0.0599 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0028 0.0228 0.164

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 42 nM Inhibition of recombinant Akt1 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay ChEMBL. 23394218
IC50 (binding) = 266 nM Inhibition of recombinant ROCK2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay ChEMBL. 23394218
IC50 (binding) > 33300 nM Inhibition of human ERG expressed in CHO cells by ionworks assay ChEMBL. 23394218

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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