Detailed information for compound 1761857

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.863 | Formula: C19H21ClN6O
  • H donors: 3 H acceptors: 3 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CC[C@H](CC1)Nc1ncc(n2c1nc(c2)c1ccc(cc1)Cl)C(=O)N
  • InChi: 1S/C19H21ClN6O/c20-12-3-1-11(2-4-12)15-10-26-16(17(22)27)9-23-18(19(26)25-15)24-14-7-5-13(21)6-8-14/h1-4,9-10,13-14H,5-8,21H2,(H2,22,27)(H,23,24)/t13-,14-
  • InChiKey: DIVVQJIIRBQSMU-HDJSIYSDSA-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 casein kinase 1, delta Starlite/ChEMBL References
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL References
Homo sapiens Janus kinase 2 Starlite/ChEMBL References
Homo sapiens checkpoint kinase 1 Starlite/ChEMBL References
Homo sapiens insulin-like growth factor 1 receptor Starlite/ChEMBL References
Homo sapiens interleukin-1 receptor-associated kinase 4 Starlite/ChEMBL References
Homo sapiens testis-specific serine kinase 2 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Trypanosoma cruzi casein kinase, delta isoform, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CK1 family protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma congolense casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Giardia lamblia Kinase, CK1 Casein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Brugia malayi casein kinase 1, delta Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CK1 family protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum Casein kinase I isoform delta, putative Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium falciparum casein kinase 1 Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131212 All targets in OG5_131212
Echinococcus granulosus casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania braziliensis casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Babesia bovis casein kinase I, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Onchocerca volvulus Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma brucei gambiense casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Entamoeba histolytica casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Brugia malayi map kinase activated protein kinase protein 2 Get druggable targets OG5_131483 All targets in OG5_131483
Echinococcus multilocularis casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Neospora caninum AFL091Wp, related Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma brucei casein kinase I, isoform 2 Get druggable targets OG5_126780 All targets in OG5_126780
Candida albicans Casein kinase I: DNA repair, meiosis Get druggable targets OG5_126780 All targets in OG5_126780
Cryptosporidium hominis casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Onchocerca volvulus Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Cryptosporidium parvum casein kinase I Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus multilocularis casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Trichomonas vaginalis CK1 family protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium vivax casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus casein kinase I delta Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma cruzi casein kinase, delta isoform, putative Get druggable targets OG5_126780 All targets in OG5_126780
Candida albicans Casein kinase I: DNA repair, meiosis Get druggable targets OG5_126780 All targets in OG5_126780
Entamoeba histolytica casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131212 All targets in OG5_131212
Plasmodium knowlesi casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131212 All targets in OG5_131212
Leishmania donovani casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Leishmania mexicana casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CAMK/TSSK protein kinase Get druggable targets OG5_131212 All targets in OG5_131212
Toxoplasma gondii casein kinase I Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) CAMK/TSSK protein kinase Get druggable targets OG5_131212 All targets in OG5_131212
Plasmodium berghei casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Trypanosoma congolense casein kinase I, isoform 2 Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K08959 casein kinase 1, delta, putative Get druggable targets OG5_126780 All targets in OG5_126780
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus casein kinase I alpha Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K02218 casein kinase 1, putative Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase Get druggable targets OG5_131483 All targets in OG5_131483
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Echinococcus granulosus MAP kinase activated protein kinase 2 Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Leishmania infantum casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Theileria parva casein kinase I, putative Get druggable targets OG5_126780 All targets in OG5_126780
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Leishmania major casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum ko:K04443 mitogen-activated protein kinase-activated protein kinase 2, putative Get druggable targets OG5_131483 All targets in OG5_131483
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Trypanosoma cruzi casein kinase, putative Get druggable targets OG5_126780 All targets in OG5_126780
Plasmodium yoelii casein kinase i Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi casein kinase I Get druggable targets OG5_126780 All targets in OG5_126780
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_131483 All targets in OG5_131483

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus serine threonine protein kinase sik testis-specific serine kinase 2 358 aa 336 aa 27.1 %
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
Brugia malayi O-methyltransferase family protein 0.006 0.008 0.0083
Brugia malayi RhoGAP domain containing protein 0.0066 0.0125 0.013
Echinococcus granulosus epidermal growth factor receptor 0.0087 0.029 0.029
Brugia malayi Calcitonin receptor-like protein seb-1 0.0117 0.0531 0.0551
Onchocerca volvulus 0.006 0.008 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.003 0.003
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.003 0.003
Schistosoma mansoni tyrosine kinase 0.0071 0.0165 0.0165
Schistosoma mansoni serine/threonine protein kinase 0.1313 1 1
Loa Loa (eye worm) RhoGAP domain-containing protein 0.0066 0.0125 0.0127
Brugia malayi O-methyltransferase family protein 0.006 0.008 0.0083
Echinococcus multilocularis tyrosine protein kinase Abl 0.0301 0.199 0.199
Schistosoma mansoni vav2 0.0066 0.0125 0.0125
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0117 0.0531 0.0551
Echinococcus multilocularis N chimaerin 0.0066 0.0125 0.0125
Brugia malayi Protein kinase domain containing protein 0.0204 0.1219 0.1264
Loa Loa (eye worm) CAMK/TSSK protein kinase 0.0343 0.2319 0.2349
Echinococcus granulosus N chimaerin 0.0066 0.0125 0.0125
Loa Loa (eye worm) TK/EGFR protein kinase 0.0087 0.029 0.0294
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.003 0.003
Schistosoma mansoni hypothetical protein 0.008 0.0238 0.0238
Loa Loa (eye worm) raf kinase 0.1297 0.9874 1
Schistosoma mansoni serine/threonine protein kinase 0.0219 0.1341 0.1341
Onchocerca volvulus 0.006 0.008 0.5
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0066 0.0125 0.0125
Brugia malayi Raf kinase 0.1267 0.964 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0693 0.5096 0.5096
Schistosoma mansoni o-methyltransferase 0.006 0.008 0.008
Echinococcus granulosus guanine nucleotide exchange factor VAV2 0.0066 0.0125 0.0125
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0117 0.0531 0.0538
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0219 0.1341 0.1358
Brugia malayi Protein kinase domain containing protein 0.0102 0.0413 0.0429
Schistosoma mansoni tyrosine kinase 0.0173 0.0973 0.0973
Loa Loa (eye worm) hypothetical protein 0.0117 0.0531 0.0538
Schistosoma mansoni tyrosine kinase 0.0087 0.029 0.029
Schistosoma mansoni tyrosine kinase 0.0173 0.0973 0.0973
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0748 0.5531 0.5602
Brugia malayi Protein kinase domain containing protein 0.0343 0.2319 0.2406
Loa Loa (eye worm) hypothetical protein 0.008 0.0238 0.0241
Echinococcus granulosus tyrosine protein kinase ABL1 0.0693 0.5096 0.5096
Schistosoma mansoni tyrosine kinase 0.0071 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.0343 0.2319 0.2349
Echinococcus granulosus insulin receptor 0.0173 0.0973 0.0973
Schistosoma mansoni o-methyltransferase 0.006 0.008 0.008
Brugia malayi map kinase activated protein kinase protein 2 0.0219 0.1341 0.1391
Schistosoma mansoni o-methyltransferase 0.006 0.008 0.008
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.003 0.003
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.003 0.003
Mycobacterium ulcerans O-methyltransferase 0.0578 0.4184 1
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0518 0.3709 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0288 0.0292
Brugia malayi Tyrosine-protein kinase abl-1 0.0406 0.282 0.2925
Echinococcus multilocularis guanine nucleotide exchange factor VAV2 0.0066 0.0125 0.0125
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0219 0.1341 0.1341
Loa Loa (eye worm) O-methyltransferase 0.006 0.008 0.0081
Schistosoma mansoni serine/threonine protein kinase 0.0204 0.1219 0.1219
Schistosoma mansoni tyrosine kinase 0.0673 0.4936 0.4936
Brugia malayi Furin-like cysteine rich region family protein 0.0087 0.029 0.0301
Schistosoma mansoni tyrosine kinase 0.0071 0.0165 0.0165
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0267 0.1721 0.1743
Brugia malayi Protein kinase domain containing protein 0.0173 0.0973 0.1009
Schistosoma mansoni chimerin-related rho-gtpase-activating protein 0.0066 0.0125 0.0125
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.0238 0.0247
Schistosoma mansoni tyrosine kinase 0.0087 0.029 0.029
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0087 0.029 0.029
Brugia malayi Tyrosine-protein kinase abl-1 0.0301 0.199 0.2064
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0173 0.0973 0.0973
Echinococcus multilocularis raf serine:threonine protein kinase 0.1313 1 1
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.006 0.008 0.5
Brugia malayi O-methyltransferase 0.006 0.008 0.0083
Echinococcus multilocularis epidermal growth factor receptor 0.0087 0.029 0.029
Schistosoma mansoni o-methyltransferase 0.006 0.008 0.008
Brugia malayi Variant SH3 domain containing protein 0.0066 0.0125 0.013
Loa Loa (eye worm) CAMK/TSSK protein kinase 0.0343 0.2319 0.2349
Echinococcus multilocularis insulin receptor 0.0173 0.0973 0.0973
Schistosoma mansoni tyrosine kinase 0.0087 0.029 0.029
Loa Loa (eye worm) TK/ABL protein kinase 0.0693 0.5096 0.5161
Echinococcus granulosus epidermal growth factor receptor 0.0087 0.029 0.029
Loa Loa (eye worm) hypothetical protein 0.006 0.008 0.0081
Brugia malayi Protein kinase domain containing protein 0.0343 0.2319 0.2406
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.003 0.003
Brugia malayi O-methyltransferase family protein 0.006 0.008 0.0083
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.003 0.0031
Echinococcus multilocularis epidermal growth factor receptor 0.0087 0.029 0.029
Loa Loa (eye worm) TK/INSR protein kinase 0.0173 0.0973 0.0985
Echinococcus granulosus tyrosine protein kinase Lyn 0.0052 0.0018 0.0018
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.006 0.008 0.5
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0219 0.1341 0.1341
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.003 0.003
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0204 0.1219 0.1234
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0173 0.0973 0.0973

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.06 uM Inhibition of human recombinant MK2 ChEMBL. 23587425
IC50 (binding) = 1 uM Inhibition of human LCK ChEMBL. 23587425
IC50 (binding) = 1.08 uM Inhibition of CHK1 (unknown origin) ChEMBL. 23587425
IC50 (binding) = 1.1 uM Inhibition of human CAMK4 ChEMBL. 23587425
IC50 (binding) = 1.5 uM Inhibition of human IRAK4 ChEMBL. 23587425
IC50 (binding) = 12 uM Inhibition of human TSSK2 ChEMBL. 23587425
IC50 (binding) = 12 uM Inhibition of human CSNK1D ChEMBL. 23587425
IC50 (binding) = 12 uM Inhibition of human IGF1R ChEMBL. 23587425
IC50 (binding) = 13 uM Inhibition of human JAK2 ChEMBL. 23587425
IC50 (binding) > 30 uM Inhibition of human ERK2 ChEMBL. 23587425
IC50 (binding) > 30 uM Inhibition of human MET ChEMBL. 23587425
IC50 (binding) > 30 uM Inhibition of human AKT1 ChEMBL. 23587425
IC50 (binding) > 30 uM Inhibition of human IKKB ChEMBL. 23587425

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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