Detailed information for compound 1819952

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 470.473 | Formula: C27H22N2O6
  • H donors: 3 H acceptors: 6 LogP: 4.51 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](NC(=O)c1nc2ccc(cc2c(c1)C(=O)O)c1ccccc1)Cc1ccc(cc1)O
  • InChi: 1S/C27H22N2O6/c1-35-27(34)24(13-16-7-10-19(30)11-8-16)29-25(31)23-15-21(26(32)33)20-14-18(9-12-22(20)28-23)17-5-3-2-4-6-17/h2-12,14-15,24,30H,13H2,1H3,(H,29,31)(H,32,33)/t24-/m0/s1
  • InChiKey: KRNJRDXXCPGUCY-DEOSSOPVSA-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 cyclin-dependent kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum CMGC kinase, CDK family TgPK2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division protein kinase 2 homolog 1,cdc2- like protein kinase, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium berghei cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium knowlesi Cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Babesia bovis cell division control protein 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans Protein kinase that can substitute for S. cerevisiae CDC28 (YBR160W) main cell cycle cyclin-dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative Get druggable targets OG5_126712 All targets in OG5_126712
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium yoelii cdc2-related kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma cruzi cdc2-related kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Plasmodium falciparum protein kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 3 305 aa 303 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0405 0.4376 0.4376
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0859 1 1
Schistosoma mansoni zinc finger protein 0.0405 0.4376 0.4376
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0454 0.4978 0.4978
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0859 1 1
Brugia malayi Nuclear hormone receptor E75 0.0405 0.4376 0.4376
Echinococcus granulosus FTZ F1 alpha 0.0859 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0859 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Brugia malayi hypothetical protein 0.0454 0.4978 0.4978
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0859 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0454 0.4978 0.4978
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0405 0.4376 0.4376
Brugia malayi conserved hypotetical protein 0.0405 0.4376 0.4376
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0454 0.4978 0.4978
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Schistosoma mansoni nuclear receptor 0.0405 0.4376 0.4376
Brugia malayi Nuclear hormone receptor-like 1 0.0454 0.4978 0.4978
Brugia malayi nuclear hormone receptor 0.0859 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0859 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0859 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0859 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0405 0.4376 0.4376
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0405 0.4376 0.4376
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0859 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0405 0.4376 0.4376
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0859 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0859 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0859 1 1
Giardia lamblia Kinase, CMGC CDK 0.0052 0 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Schistosoma mansoni coup transcription factor 0.0859 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0 0.5
Brugia malayi steroid hormone receptor 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Echinococcus granulosus Nuclear hormone receptor HR96 0.0405 0.4376 0.4376
Schistosoma mansoni thyroid hormone receptor 0.0859 1 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0052 0 0.5
Loa Loa (eye worm) DR-78 0.0405 0.4376 0.4376
Trypanosoma brucei cdc2-related kinase 3 0.0052 0 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0454 0.4978 0.4978
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0859 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0859 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Schistosoma mansoni nuclear hormone receptor 0.0405 0.4376 0.4376
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0859 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0405 0.4376 0.4376
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0405 0.4376 0.4376
Echinococcus granulosus thyroid hormone receptor alpha 0.0405 0.4376 0.4376
Schistosoma mansoni nuclear hormone receptor 0.0859 1 1
Brugia malayi nuclear receptor NHR-88 0.0405 0.4376 0.4376
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0405 0.4376 0.4376
Schistosoma mansoni nuclear hormone receptor 0.0405 0.4376 0.4376
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0859 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0052 0 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0405 0.4376 0.4376
Brugia malayi photoreceptor-specific nuclear receptor 0.0859 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0405 0.4376 0.4376
Schistosoma mansoni steroid hormone receptor ad4bp 0.0859 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Schistosoma mansoni nuclear receptor nhr-48 0.0405 0.4376 0.4376
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0859 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0454 0.4978 0.4978
Entamoeba histolytica cell division protein kinase 2, putative 0.0052 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Brugia malayi hypothetical protein 0.0454 0.4978 0.4978
Brugia malayi hypothetical protein 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Schistosoma mansoni thyroid hormone receptor 0.0859 1 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0052 0 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0 0.5
Brugia malayi nuclear hormone receptor 0.0405 0.4376 0.4376
Onchocerca volvulus Bile acid receptor homolog 0.0859 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0859 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0405 0.4376 0.4376
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0454 0.4978 0.4978
Echinococcus multilocularis FTZ F1 alpha 0.0859 1 1
Brugia malayi nuclear receptor RXR 0.0454 0.4978 0.4978
Echinococcus multilocularis ecdysone induced protein 78C 0.0859 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0454 0.4978 0.4978
Loa Loa (eye worm) hypothetical protein 0.0454 0.4978 0.4978
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0859 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0859 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0859 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0859 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0859 1 1
Trypanosoma cruzi cdc2-related kinase 1 0.0052 0 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Giardia lamblia Kinase, CMGC CDK 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Onchocerca volvulus 0.0859 1 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0 0.5
Brugia malayi hypothetical protein 0.0405 0.4376 0.4376
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0859 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0454 0.4978 0.4978
Brugia malayi Nuclear hormone receptor-like 1 0.0454 0.4978 0.4978
Plasmodium falciparum protein kinase 5 0.0052 0 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0859 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0405 0.4376 0.4376
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0859 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0859 1 1
Brugia malayi nuclear receptor NHR-67 0.0405 0.4376 0.4376
Brugia malayi Nuclear hormone receptor E75 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0454 0.4978 0.4978
Brugia malayi tailless protein 0.0405 0.4376 0.4376
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0859 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0859 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0405 0.4376 0.4376
Plasmodium vivax protein kinase Crk2 0.0052 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0859 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0405 0.4376 0.4376
Loa Loa (eye worm) hypothetical protein 0.0859 1 1
Schistosoma mansoni nuclear receptor 0.0405 0.4376 0.4376
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0859 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0405 0.4376 0.4376
Brugia malayi ecdysone receptor 0.0405 0.4376 0.4376
Brugia malayi nuclear receptor RXR 0.0405 0.4376 0.4376
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0859 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.4376 0.4376
Trypanosoma cruzi cdc2-related kinase 3 0.0052 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10 uM Inhibition of CDK2 (unknown origin)-cyclin A interaction preincubated for 30 mins at room temperature followed by incubation at 40 degC for 30 mins by SDS-PAGE analysis ChEMBL. 24332088
Inhibition (binding) Inhibition of CDK2 (unknown origin)-mediated Rb phosphorylation by cell-based assay ChEMBL. 24332088
Kd (binding) = 12 uM Binding affinity to CDK2 (unknown origin) at 20 to 80 degC by circular dichroism analysis ChEMBL. 24332088
Ki (binding) = 10 uM Displacement of B-Alexa-Fluor647 from CDK2 (unknown origin) by fluorescence polarization assay ChEMBL. 24332088

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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