Detailed information for compound 1827526

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 585.074 | Formula: C27H29ClN6O5S
  • H donors: 1 H acceptors: 6 LogP: 3.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cn1ncc(c1)c1cc2c(n1C(=O)OC(C)(C)C)cc(nc2)Nc1ccc(cc1Cl)C(=O)N1CCS(=O)(=O)CC1
  • InChi: 1S/C27H29ClN6O5S/c1-27(2,3)39-26(36)34-22(19-15-30-32(4)16-19)12-18-14-29-24(13-23(18)34)31-21-6-5-17(11-20(21)28)25(35)33-7-9-40(37,38)10-8-33/h5-6,11-16H,7-10H2,1-4H3,(H,29,31)
  • InChiKey: PMCMCUYADWVHJI-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 TTK protein kinase Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 References
Homo sapiens cyclin A2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cdc2-related kinase 3, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin A, putative Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Onchocerca volvulus Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 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
Trypanosoma congolense cdc2-related kinase 3, putative 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 infantum cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus granulosus cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Neospora caninum CMGC kinase, CDK family TgPK2, putative 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 dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma mansoni cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania donovani cell division protein kinase 2 Get druggable targets OG5_126712 All targets in OG5_126712
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Leishmania mexicana cell division related protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cdc2-related kinase 1 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
Leishmania braziliensis cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CMGC family protein kinase 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
Leishmania donovani CYC2-like cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei cdc2-related kinase 3 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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Trypanosoma cruzi cdc2-related kinase 3 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
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Theileria parva cell division control protein 2 related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma brucei gambiense cyclin 6,mitotic cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Plasmodium yoelii cdc2-related kinase 2 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
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129339 All targets in OG5_129339
Candida albicans hypothetical protein Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania mexicana cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis 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
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein 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
Cryptosporidium hominis mitotic cyclin-CYC2 Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely G2 B-type cyclin similar to S. cerevisiae CLB1 (YPR119W) which is involved in mitotic induction Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma cruzi cyclin, putative Get druggable targets OG5_126649 All targets in OG5_126649
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_126649 All targets in OG5_126649
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
Trichomonas vaginalis CMGC family protein kinase 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
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia Kinase, CMGC CDK Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania donovani cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Giardia lamblia G2/mitotic-specific cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Entamoeba histolytica cell division protein kinase 2, putative 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
Plasmodium knowlesi Cell division control protein 2 homolog 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
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania braziliensis cell division protein kinase 2,cdc2-related 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
Trichomonas vaginalis cyclins, putative Get druggable targets OG5_126649 All targets in OG5_126649
Schistosoma japonicum ko:K05868 cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trichomonas vaginalis CMGC family protein kinase 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trypanosoma congolense Cyclin, N-terminal domain/Cyclin, C-terminal domain containing protein, putative Get druggable targets OG5_126649 All targets in OG5_126649
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
Echinococcus multilocularis cyclin B Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania major cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis cyclin B, putative Get druggable targets OG5_126649 All targets in OG5_126649
Candida albicans likely B-type cyclin similar to S. cerevisiae CLB4 (YLR210W) and CLB3 (YDL155W) involved in G1/S transition Get druggable targets OG5_126649 All targets in OG5_126649
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Trypanosoma brucei mitotic cyclin 6 Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma brucei cdc2-related 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
Cryptosporidium parvum cyclin Get druggable targets OG5_126649 All targets in OG5_126649
Leishmania infantum CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Plasmodium vivax protein kinase Crk2 Get druggable targets OG5_126712 All targets in OG5_126712
Leishmania mexicana CYC2-like cyclin, putative,cyclin 6, putative Get druggable targets OG5_126649 All targets in OG5_126649
Trypanosoma congolense cdc2-related kinase 1, putative 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
Giardia lamblia Kinase, CMGC CDK 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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0053 0.0288 0.0136
Giardia lamblia Kinase, TTK 0.0088 0.0621 0.0475
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.0288 1
Mycobacterium tuberculosis Hypothetical protein 0.1072 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.0288 0.4629
Giardia lamblia Transglutaminase/protease, putative 0.1072 1 1
Giardia lamblia Kinase, CMGC CDK 0.0053 0.0288 0.0136
Mycobacterium tuberculosis Conserved hypothetical protein 0.1072 1 0.5
Giardia lamblia Kinase, CMGC CDK 0.0053 0.0288 0.0136
Schistosoma mansoni hypothetical protein 0.1072 1 1
Brugia malayi Protein kinase domain containing protein 0.0088 0.0621 0.0475
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.0288 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0153 0.2466
Trypanosoma brucei cdc2-related kinase 3 0.0053 0.0288 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.0288 0.0136
Loa Loa (eye worm) hypothetical protein 0.0039 0.0153 0.2466
Mycobacterium ulcerans putative transglutaminase-like protein 0.1072 1 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.0288 1
Onchocerca volvulus 0.1072 1 1
Mycobacterium leprae Conserved hypothetical protein 0.1072 1 0.5
Trichomonas vaginalis cyclin B, putative 0.0039 0.0153 0.0117
Echinococcus multilocularis Transglutaminase 0.1072 1 1
Echinococcus multilocularis cyclin dependent kinase 5 0.0053 0.0288 0.0136
Echinococcus granulosus Transglutaminase 0.1072 1 1
Mycobacterium tuberculosis Long conserved protein 0.1072 1 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.0288 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0288 0.0252
Trichomonas vaginalis cyclins, putative 0.0039 0.0153 0.0117
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0288 0.0136
Echinococcus multilocularis cyclin dependent kinase 0.0053 0.0288 0.0136
Mycobacterium ulcerans hypothetical protein 0.1072 1 0.5
Loa Loa (eye worm) TTK protein kinase 0.0088 0.0621 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0288 0.4629
Mycobacterium leprae Conserved hypothetical protein 0.1072 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0288 0.0136
Trichomonas vaginalis cyclin B, putative 0.0039 0.0153 0.0117
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0053 0.0288 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.0288 0.0136
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0288 0.0252
Trypanosoma brucei cdc2-related kinase 1 0.0053 0.0288 1
Brugia malayi cell division control protein 2 homolog 0.0053 0.0288 0.0136
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0088 0.0621 0.0475
Mycobacterium tuberculosis Conserved protein 0.1072 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0288 0.0252
Trichomonas vaginalis cyclins, putative 0.0039 0.0153 0.0117
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0288 0.4629
Brugia malayi Protein kinase domain containing protein 0.0053 0.0288 0.0136
Mycobacterium ulcerans hypothetical protein 0.1072 1 0.5
Mycobacterium ulcerans transglutaminase family protein 0.1072 1 0.5
Trichomonas vaginalis cyclin A, putative 0.0039 0.0153 0.0117
Loa Loa (eye worm) hypothetical protein 0.0052 0.0277 0.4458
Echinococcus granulosus cyclin dependent kinase 5 0.0053 0.0288 0.0136
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.0288 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.1072 1 0.5
Trichomonas vaginalis cyclin B, putative 0.0039 0.0153 0.0117
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.0621 0.0586
Giardia lamblia Hypothetical protein 0.1072 1 1
Trichomonas vaginalis cyclins, putative 0.0039 0.0153 0.0117
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0053 0.0288 0.5
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0088 0.0621 0.0475
Plasmodium vivax protein kinase Crk2 0.0053 0.0288 0.5
Trichomonas vaginalis cyclins, putative 0.0039 0.0153 0.0117
Trichomonas vaginalis cyclin B, putative 0.0039 0.0153 0.0117
Plasmodium falciparum protein kinase 5 0.0053 0.0288 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.0288 1
Echinococcus granulosus cyclin dependent kinase 0.0053 0.0288 0.0136
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.0621 0.0586
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0088 0.0621 0.0475
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0088 0.0621 0.0475
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0053 0.0288 1
Trichomonas vaginalis peptide N-glycanase, putative 0.1072 1 1
Echinococcus granulosus cyclin dependent kinase 1 0.0053 0.0288 0.0136

Activities

Activity type Activity value Assay description Source Reference
Drug metabolism (ADMET) = 23 % Drug metabolism in human liver microsomes at 10 uM after 30 mins by LC-MS/MS analysis ChEMBL. 24256217
IC50 (binding) = 0.005 uM Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after 60 to 90 mins by fluorescence assay ChEMBL. 24256217
IC50 (binding) = 0.75 uM Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay ChEMBL. 24256217
IC50 (binding) = 0.86 uM Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132 ChEMBL. 24256217
IC50 (binding) = 53 uM Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay ChEMBL. 24256217

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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