Detailed information for compound 1826167

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.35 | Formula: C18H15FN6O
  • H donors: 2 H acceptors: 4 LogP: 2.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1cnccc1[C@@H](C1CC1)Nc1nnc(o1)c1c[nH]c2c1cccn2
  • InChi: 1S/C18H15FN6O/c19-14-9-20-7-5-12(14)15(10-3-4-10)23-18-25-24-17(26-18)13-8-22-16-11(13)2-1-6-21-16/h1-2,5-10,15H,3-4H2,(H,21,22)(H,23,25)/t15-/m1/s1
  • InChiKey: RYHDTMIFZDAZSM-OAHLLOKOSA-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 E1 Starlite/ChEMBL References
Homo sapiens DBF4 zinc finger Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 3 References
Homo sapiens cyclin T1 References
Homo sapiens cell division cycle 7 Starlite/ChEMBL References
Homo sapiens cyclin-dependent kinase 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein 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
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Trypanosoma cruzi 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
Leishmania mexicana cell division related 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_130531 All targets in OG5_130531
Trypanosoma brucei gambiense cell division related protein kinase 2, putative,CDC2-related protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum ko:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
Leishmania braziliensis cell division related protein kinase 2,cdc2-related kinase 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
Brugia malayi cyclin-dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Trypanosoma cruzi cdc2-related kinase 1 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
Trypanosoma congolense cdc2-related kinase 3, putative 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 multilocularis cyclin dependent kinase 1 Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CDC7 protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus granulosus 5'partial|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
Schistosoma mansoni hypothetical protein Get druggable targets OG5_138500 All targets in OG5_138500
Onchocerca volvulus Get druggable targets OG5_129189 All targets in OG5_129189
Candida albicans CDC2-related protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Brugia malayi cell division control protein 2 homolog Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum expressed protein Get druggable targets OG5_138500 All targets in OG5_138500
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Schistosoma mansoni serine/threonine protein 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
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Giardia lamblia Kinase, CDC7 Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus granulosus CDC7 cell division cycle 7 Get druggable targets OG5_129189 All targets in OG5_129189
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131337 All targets in OG5_131337
Echinococcus multilocularis cyclin dependent kinase 5 Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans protein serine/threonine kinase Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus granulosus cyclin dependent 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
Candida albicans similar ot C terminus of S. cerevisiae SGV1 (YPR161C) Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis CDC7 cell division cycle 7 Get druggable targets OG5_129189 All targets in OG5_129189
Trichomonas vaginalis CMGC family 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
Trypanosoma cruzi cdc2-related kinase 3 Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus granulosus cyclin dependent kinase 5 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
Leishmania donovani cell division protein kinase 2 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
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:K02211 cyclin-dependent kinase 9, putative Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus multilocularis cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Leishmania major 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
Echinococcus multilocularis cyclin dependent kinase 1 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
Babesia bovis cell division control protein 2, putative 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
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
Schistosoma japonicum ko:K02214 cell division control protein CDC7, putative Get druggable targets OG5_129189 All targets in OG5_129189
Echinococcus multilocularis cyclin dependent kinase Get druggable targets OG5_126712 All targets in OG5_126712
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase Get druggable targets OG5_130531 All targets in OG5_130531
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Echinococcus granulosus cyclin dependent kinase 9 Get druggable targets OG5_130531 All targets in OG5_130531
Schistosoma japonicum ko:K02090 cyclin-dependent kinase 5, 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 yoelii cdc2-related kinase 2 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
Cryptosporidium hominis cdc2-like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Schistosoma japonicum IPR006572,Zinc finger, DBF-type,domain-containing Get druggable targets OG5_138500 All targets in OG5_138500
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129189 All targets in OG5_129189
Trypanosoma brucei cdc2-related kinase 3 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
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
Trypanosoma congolense cdc2-related kinase 1, putative Get druggable targets OG5_126712 All targets in OG5_126712
Candida albicans protein serine/threonine kinase Get druggable targets OG5_129189 All targets in OG5_129189
Cryptosporidium parvum Cdc2-like CDK2/CDC28 like protein kinase Get druggable targets OG5_126712 All targets in OG5_126712
Echinococcus multilocularis Zinc finger, DBF type Get druggable targets OG5_138500 All targets in OG5_138500
Entamoeba histolytica cell division protein kinase 2, putative Get druggable targets OG5_126712 All targets in OG5_126712
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_129189 All targets in OG5_129189
Schistosoma mansoni kinase Get druggable targets OG5_130531 All targets in OG5_130531
Onchocerca volvulus Get druggable targets OG5_129189 All targets in OG5_129189
Theileria parva cell division control protein 2 related kinase 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 cell division protein kinase 2,cdc2-related 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
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 cyclin-dependent kinase 9 372 aa 313 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii hypothetical protein 0.0545 0.4451 1
Brugia malayi cyclin-dependent kinase 9 0.0056 0.0037 0.0024
Echinococcus multilocularis CDC7 cell division cycle 7 0.007 0.0164 0.015
Schistosoma mansoni hypothetical protein 0.0545 0.4451 0.4444
Echinococcus granulosus carbonic anhydrase 0.0545 0.4451 0.4444
Schistosoma mansoni carbonic anhydrase-related 0.0545 0.4451 0.4444
Echinococcus granulosus cyclin dependent kinase 9 0.0056 0.0037 0.0024
Schistosoma mansoni carbonic anhydrase-related 0.0545 0.4451 0.4444
Echinococcus multilocularis Zinc finger, DBF type 0.0547 0.4466 0.4458
Echinococcus multilocularis carbonic anhydrase II 0.1161 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0612 1
Loa Loa (eye worm) CMGC/CDK/CDK9 protein kinase 0.0056 0.0037 0.0037
Schistosoma mansoni kinase 0.0056 0.0037 0.0024
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0053 0.0013 0.0013
Plasmodium vivax protein kinase Crk2 0.0053 0.0013 0.5
Schistosoma mansoni hypothetical protein 0.0547 0.4466 0.4458
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0545 0.4451 0.4451
Echinococcus granulosus CDC7 cell division cycle 7 0.007 0.0164 0.015
Schistosoma mansoni serine/threonine protein kinase 0.007 0.0164 0.015
Loa Loa (eye worm) carbonic anhydrase 3 0.1161 1 1
Echinococcus multilocularis carbonic anhydrase 0.0545 0.4451 0.4444
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0013 0.0013
Echinococcus multilocularis carbonic anhydrase 0.0545 0.4451 0.4444
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0545 0.4451 0.4444
Loa Loa (eye worm) hypothetical protein 0.0545 0.4451 0.4451
Onchocerca volvulus 0.007 0.0164 0.5
Echinococcus multilocularis cyclin dependent kinase 9 0.0065 0.0123 0.011
Trichomonas vaginalis conserved hypothetical protein 0.0119 0.0612 1
Brugia malayi Cyclin, N-terminal domain containing protein 0.0298 0.2221 0.2211
Echinococcus granulosus carbonic anhydrase II 0.1161 1 1
Echinococcus multilocularis cyclin dependent kinase 9 0.0056 0.0037 0.0024
Trichomonas vaginalis CMGC family protein kinase 0.007 0.0164 0.251
Echinococcus granulosus Zinc finger DBF type 0.0119 0.0612 0.0599
Loa Loa (eye worm) hypothetical protein 0.0545 0.4451 0.4451
Loa Loa (eye worm) hypothetical protein 0.0545 0.4451 0.4451
Trypanosoma brucei carbonic anhydrase-like protein 0.1161 1 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0545 0.4451 0.4444
Giardia lamblia Kinase, CDC7 0.007 0.0164 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1161 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0545 0.4451 0.4444
Brugia malayi Protein kinase domain containing protein 0.007 0.0164 0.015
Echinococcus granulosus carbonic anhydrase 0.0545 0.4451 0.4444
Trichomonas vaginalis CMGC family protein kinase 0.007 0.0164 0.251
Echinococcus granulosus cyclin dependent kinase 9 0.0065 0.0123 0.011
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0545 0.4451 0.4444
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1161 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0056 0.0037 0.2774
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1161 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0063 0.0099 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1161 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0545 0.4451 0.4444
Schistosoma mansoni carbonic anhydrase 0.0545 0.4451 0.4444
Leishmania major carbonic anhydrase-like protein 0.1161 1 1
Echinococcus granulosus carbonic anhydrase 0.0545 0.4451 0.4444
Trichomonas vaginalis CMGC family protein kinase 0.007 0.0164 0.251
Loa Loa (eye worm) cyclin domain-containing protein 0.0298 0.2221 0.2221
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0053 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.0313 0.2359 0.2359
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1161 1 1
Loa Loa (eye worm) CDC7 protein kinase 0.007 0.0164 0.0164
Onchocerca volvulus 0.007 0.0164 0.5
Echinococcus multilocularis carbonic anhydrase 0.0545 0.4451 0.4444
Plasmodium falciparum carbonic anhydrase 0.0545 0.4451 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1161 1 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0545 0.4451 0.4444
Schistosoma mansoni serine/threonine protein kinase 0.0056 0.0037 0.0024

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 27 microL/min/mg Intrinsic clearance in human liver microsomes ChEMBL. 24120542
Cp(f) (ADMET) = 0.45 uM Unbound plasma concentration in NCR/nude mouse xenografted with human HCT116 cells at 100 mg/kg, po measured at 16 hrs by LC-MS analysis ChEMBL. 24120542
IC50 (binding) = 0.0018 uM Inhibition of Cdc7/Dbf4 (unknown origin)-mediated MCM2 phosphorylation at Ser53 by protein A amplified luminescent proximity homogeneous assay ChEMBL. 24120542
IC50 (binding) = 0.06 uM Inhibition of Cdc7-mediated MCM2 phosphorylation at Ser53 in human HCT116 cells after 14 hrs by immunostaining assay ChEMBL. 24120542
IC50 (binding) = 0.94 uM Inhibition of CDK9/cyclin T1 (unknown origin) using 4eBP1 ULight peptide as substrate by HTRF assay ChEMBL. 24120542
IC50 (binding) = 1.9 uM Inhibition of CDK2/cyclin E (unknown origin) using ULight peptide as substrate by HTRF assay ChEMBL. 24120542
IC50 (functional) = 5.7 uM Cytotoxicity against human HCT116 cells assessed as cell viability after days by CellTiterGlo assay ChEMBL. 24120542
IC50 (binding) > 50 uM Inhibition of CDK1/cyclin B (unknown origin) by HTRF assay ChEMBL. 24120542

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24120542

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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