Detailed information for compound 1047980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.793 | Formula: C15H12ClN3OS
  • H donors: 2 H acceptors: 2 LogP: 3.97 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1CNc2c(C(=O)N1)sc1c2c2ccc(nc2cc1)Cl
  • InChi: 1S/C15H12ClN3OS/c1-7-6-17-13-12-8-2-5-11(16)19-9(8)3-4-10(12)21-14(13)15(20)18-7/h2-5,7,17H,6H2,1H3,(H,18,20)/t7-/m1/s1
  • InChiKey: OVJIHFBAXJKTRF-SSDOTTSWSA-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
Homo sapiens mitogen-activated protein kinase-activated protein kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus cyclin dependent kinase 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
Trypanosoma brucei cdc2-related kinase 1 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
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Leishmania donovani cdc2-related kinase 3, putative 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
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
Plasmodium berghei cdc2-related kinase 2 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 mexicana 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
Leishmania mexicana cell division protein kinase 2,cdc2-related 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
Echinococcus multilocularis 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:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) CMGC/CDK/CDK5 protein 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
Leishmania infantum cell division related 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
Leishmania infantum cell division protein kinase 2,cdc2-related 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
Leishmania braziliensis cell division protein kinase 2,cdc2-related kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related 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
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 dependent 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
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative 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
Leishmania braziliensis cell division related 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
Entamoeba histolytica cell division protein kinase 2, putative 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
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
Schistosoma japonicum ko:K02087 cyclin-dependent kinase 1, putative 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
Leishmania major cell division protein kinase 2,cdc2-related kinase 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
Echinococcus multilocularis cyclin dependent kinase 1 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
Trichomonas vaginalis CMGC family protein 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
Leishmania donovani cell division protein kinase 2 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 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
Echinococcus granulosus cyclin dependent kinase 5 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
Trypanosoma brucei cdc2-related kinase 3 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
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Brugia malayi Protein kinase domain containing protein 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
Babesia bovis cell division control protein 2, 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
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 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase-activated protein kinase 2 370 aa 303 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cyclin dependent kinase 0.0053 0.1033 0.1033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0858 0.0858
Brugia malayi Intermediate filament tail domain containing protein 0.003 0.0429 0.0702
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0053 0.1033 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.1033 0.1866
Echinococcus multilocularis cyclin dependent kinase 5 0.0053 0.1033 0.1033
Echinococcus granulosus cyclin dependent kinase 5 0.0053 0.1033 0.1033
Schistosoma mansoni hypothetical protein 0.0171 0.4263 0.7509
Trypanosoma brucei cdc2-related kinase 1 0.0053 0.1033 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0053 0.1033 0.5
Echinococcus multilocularis cyclin dependent kinase 0.0053 0.1033 0.1033
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1033 0.5
Onchocerca volvulus 0.0056 0.1122 1
Brugia malayi Protein kinase domain containing protein 0.0053 0.1033 0.1801
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.1033 0.1866
Echinococcus multilocularis lamin 0.003 0.0429 0.0429
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0858 0.0858
Loa Loa (eye worm) transcription factor SMAD2 0.0135 0.3274 0.5916
Schistosoma mansoni serine/threonine protein kinase 0.0218 0.5535 1
Brugia malayi intermediate filament protein 0.003 0.0429 0.0702
Giardia lamblia Kinase, CMGC CDK 0.0053 0.1033 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0858 0.1551
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0858 0.0858
Echinococcus multilocularis musashi 0.003 0.0429 0.0429
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.003 0.0429 0.0776
Loa Loa (eye worm) hypothetical protein 0.003 0.0414 0.0749
Echinococcus multilocularis tumor protein p63 0.0382 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.1033 0.1182
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0218 0.5535 0.5535
Loa Loa (eye worm) hypothetical protein 0.0056 0.1122 0.2027
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0858 0.0858
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.1033 0.5
Echinococcus granulosus intermediate filament protein 0.003 0.0429 0.0429
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0858 0.084
Echinococcus granulosus geminin 0.0171 0.4263 0.4263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0858 0.084
Loa Loa (eye worm) MH2 domain-containing protein 0.0135 0.3274 0.5916
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.1033 0.5
Loa Loa (eye worm) intermediate filament protein 0.003 0.0429 0.0776
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0218 0.5535 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.1033 0.1033
Echinococcus multilocularis lamin dm0 0.003 0.0429 0.0429
Echinococcus granulosus cyclin dependent kinase 1 0.0053 0.1033 0.1033
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.1033 0.5
Plasmodium vivax protein kinase Crk2 0.0053 0.1033 0.5
Trypanosoma brucei cdc2-related kinase 3 0.0053 0.1033 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.1122 0.1356
Echinococcus granulosus lamin 0.003 0.0429 0.0429
Giardia lamblia Kinase, CMGC CDK 0.0053 0.1033 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.1003 0.1812
Loa Loa (eye worm) hypothetical protein 0.003 0.0429 0.0776
Trypanosoma cruzi cdc2-related kinase 3 0.0053 0.1033 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1033 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.1033 0.1182
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0218 0.5535 0.5535
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.1033 0.5
Brugia malayi cell division control protein 2 homolog 0.0053 0.1033 0.1801
Trypanosoma cruzi cdc2-related kinase 1 0.0053 0.1033 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0053 0.1033 0.5
Plasmodium falciparum protein kinase 5 0.0053 0.1033 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0858 0.1483
Echinococcus multilocularis cyclin dependent kinase 1 0.0053 0.1033 0.1033
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0053 0.1033 0.1033
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0044 0.008
Echinococcus granulosus lamin dm0 0.003 0.0429 0.0429
Brugia malayi map kinase activated protein kinase protein 2 0.0218 0.5535 1
Echinococcus multilocularis geminin 0.0171 0.4263 0.4263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0858 0.084
Schistosoma mansoni hypothetical protein 0.0171 0.4263 0.7509
Brugia malayi MH2 domain containing protein 0.0135 0.3274 0.5883
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0053 0.1033 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.1033 0.1866

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.002 uM Inhibition of MK2 ChEMBL. 19616942
IC50 (binding) = 0.025 uM Inhibition of CDK2 ChEMBL. 19616942
IC50 (binding) = 0.13 uM Inhibition of MK2 in human U937 cells assessed as blockade of LPS-stimulated TNFalpha production ChEMBL. 19616942

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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