Detailed information for compound 1789486

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.916 | Formula: C23H16ClFN4OS
  • H donors: 2 H acceptors: 2 LogP: 5.88 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NC(=O)c1cn(nc1c1ccc(cc1)F)c1ccccc1)Nc1ccc(cc1)Cl
  • InChi: 1S/C23H16ClFN4OS/c24-16-8-12-18(13-9-16)26-23(31)27-22(30)20-14-29(19-4-2-1-3-5-19)28-21(20)15-6-10-17(25)11-7-15/h1-14H,(H2,26,27,30,31)
  • InChiKey: NTOXNDUPXCOGPS-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 cyclin-dependent kinase 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein kinase 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
Trichomonas vaginalis CMGC family protein kinase 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
Plasmodium falciparum protein kinase 5 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
Entamoeba histolytica cell division protein kinase 2, putative 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
Leishmania braziliensis cell division related protein kinase 2,cdc2-related 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
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, putative 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
Trypanosoma brucei cdc2-related kinase 3 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 3, 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 berghei cdc2-related kinase 2 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
Leishmania major cell division protein kinase 2,cdc2-related 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
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 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
Leishmania donovani cdc2-related kinase 3, putative 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Cryptosporidium hominis cdc2-like protein kinase 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
Trichomonas vaginalis CMGC family protein 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
Entamoeba histolytica cell division protein kinase 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
Echinococcus multilocularis cyclin dependent 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 major cell division related protein kinase 2,cdc2-related 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
Plasmodium knowlesi Cell division control protein 2 homolog 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 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 cruzi cdc2-related kinase 1 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
Plasmodium vivax protein kinase Crk2 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
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 granulosus cyclin dependent kinase 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
Loa Loa (eye worm) CMGC/CDK/CDC2 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
Trypanosoma cruzi cdc2-related kinase 3 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
Brugia malayi cell division control protein 2 homolog 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
Echinococcus multilocularis 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
Leishmania mexicana cell division protein kinase 2,cdc2-related kinase 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
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
Onchocerca volvulus 0.0428 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1154 0.1141
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0428 1 1
Mycobacterium ulcerans hypothetical protein 0.0253 0.5341 0.5
Brugia malayi mbt repeat family protein 0.0052 0.002 0.0012
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0421 0.9808 0.9808
Loa Loa (eye worm) hypothetical protein 0.0421 0.9808 0.9808
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1154 0.1141
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0232 0.4785 0.4785
Echinococcus multilocularis survival motor neuron protein 1 0.0232 0.4785 0.4777
Loa Loa (eye worm) hypothetical protein 0.006 0.0213 0.0213
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0015 0.0015
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.006 0.0213 0.0198
Schistosoma mansoni myelin transcription factor 1 myt1 0.006 0.0213 0.0198
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1154 0.1141
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.1154 0.1154
Schistosoma mansoni hypothetical protein 0.0318 0.7077 0.7072
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.006 0.0213 0.0198
Loa Loa (eye worm) mbt repeat family protein 0.0052 0.002 0.002
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0428 1 1
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0428 1 1
Plasmodium falciparum protein kinase 5 0.0052 0.0015 0.5
Brugia malayi hypothetical protein 0.0232 0.4785 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0428 1 1
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.002 0.0006
Brugia malayi mbt repeat family protein 0.0052 0.002 0.0012
Loa Loa (eye worm) hypothetical protein 0.0428 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0015 0.5
Loa Loa (eye worm) MBCTL1 0.006 0.0213 0.0213
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1154 0.1141
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0015 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0206 0.4106 0.4097
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0015 0.0015
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0253 0.5341 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.1154 0.1141
Echinococcus granulosus histone acetyltransferase MYST2 0.006 0.0213 0.0198
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0183 0.3482 0.3473
Giardia lamblia Hypothetical protein 0.0253 0.5341 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0183 0.3482 0.3473
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0183 0.3482 0.3473
Echinococcus granulosus survival motor neuron protein 1 0.0232 0.4785 0.4777
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0428 1 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0052 0.002 0.0006
Echinococcus multilocularis polycomb protein SCMH1 0.0052 0.002 0.0006
Echinococcus granulosus SAM and MBT domain containing protein 0.0052 0.002 0.0006
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.006 0.0213 0.0415
Schistosoma mansoni sex comb on midleg homolog 0.0052 0.002 0.0006
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0253 0.5341 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.1154 0.2388
Schistosoma mansoni 6-phosphofructokinase 0.0428 1 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0052 0.002 0.0006
Echinococcus multilocularis histone acetyltransferase MYST2 0.006 0.0213 0.0198
Loa Loa (eye worm) hypothetical protein 0.0052 0.002 0.002
Giardia lamblia Hypothetical protein 0.0253 0.5341 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.1154 0.1141
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0183 0.3482 0.3473
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0421 0.9808 0.9808
Plasmodium vivax protein kinase Crk2 0.0052 0.0015 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.1154 0.1141
Loa Loa (eye worm) hypothetical protein 0.0245 0.5149 0.5149
Echinococcus granulosus polycomb protein SCMH1 0.0052 0.002 0.0006
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0421 0.9808 0.9808
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0052 0.0015 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0015 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0421 0.9808 0.9808
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0206 0.4106 0.4097

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.044 uM Inhibition of human N-terminal hexahistidine-tagged CDK2 expressed in baculovirus infected Sf21 cells using histone H1 as substrate after 10 mins in presence of [gamma-32P]-ATP ChEMBL. 23933045
IC50 (functional) = 5.47 uM Cytotoxicity against human MCF7 cells assessed as growth inhibition after 24 to 48 hrs by CCK8 assay ChEMBL. 23933045

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23933045

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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