Detailed information for compound 1008388

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.899 | Formula: C20H19ClFN3O4S
  • H donors: 3 H acceptors: 4 LogP: 3.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C(NC(=O)c1[nH]c2c(c1S(=O)(=O)c1cc(C)cc(c1)C)c(F)c(cc2)Cl)C
  • InChi: 1S/C20H19ClFN3O4S/c1-9-6-10(2)8-12(7-9)30(28,29)18-15-14(5-4-13(21)16(15)22)25-17(18)20(27)24-11(3)19(23)26/h4-8,11,25H,1-3H3,(H2,23,26)(H,24,27)
  • InChiKey: HEBSTGMBBFDTPY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Protein kinase domain containing protein 0.026 0.2074 0.2074
Entamoeba histolytica cell division protein kinase 2, putative 0.1145 1 0.5
Plasmodium vivax protein kinase Crk2 0.1145 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0435 0.3637 0.3637
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0187
Echinococcus multilocularis cyclin dependent kinase 1 0.1145 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0187
Echinococcus multilocularis twitchin 0.0032 0.003 0.003
Schistosoma mansoni serine/threonine protein kinase 0.1145 1 1
Echinococcus granulosus insulin receptor 0.026 0.2074 0.2074
Schistosoma mansoni cell adhesion molecule 0.0066 0.0333 0.0333
Brugia malayi hypothetical protein 0.005 0.0187 0.0187
Schistosoma mansoni vesicular amine transporter 0.005 0.0187 0.0187
Echinococcus granulosus Immunoglobulin 0.005 0.0187 0.0187
Loa Loa (eye worm) hypothetical protein 0.0066 0.0333 0.0333
Schistosoma mansoni nephrin 0.0063 0.0302 0.0302
Entamoeba histolytica cell division protein kinase 2, putative 0.1145 1 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.026 0.2074 0.2074
Echinococcus granulosus geminin 0.0198 0.1516 0.1516
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0817 0.7057 0.7057
Loa Loa (eye worm) TK/EGFR protein kinase 0.0805 0.6957 0.6957
Schistosoma mansoni hypothetical protein 0.0198 0.1516 0.1516
Loa Loa (eye worm) hypothetical protein 0.0079 0.0448 0.0448
Schistosoma mansoni serine/threonine protein kinase 0.1145 1 1
Brugia malayi hypothetical protein 0.0177 0.1324 0.1324
Trichomonas vaginalis CMGC family protein kinase 0.1145 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0431 0.3599 0.3599
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.1145 1 1
Giardia lamblia Kinase, CMGC CDK 0.1145 1 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.1145 1 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.005 0.0187 0.0187
Schistosoma mansoni tyrosine kinase 0.0805 0.6957 0.6957
Echinococcus granulosus cyclin dependent kinase 6 0.0916 0.7946 0.7946
Echinococcus granulosus microtubule associated protein 2 0.0807 0.6975 0.6975
Trypanosoma brucei cdc2-related kinase 1 0.1145 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0187
Echinococcus granulosus cyclin dependent kinase 5 0.1145 1 1
Echinococcus multilocularis cyclin dependent kinase 1 0.1145 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.0991 0.0991
Loa Loa (eye worm) CAMK protein kinase 0.0032 0.003 0.003
Brugia malayi hypothetical protein 0.0029 0.0004 0.0004
Brugia malayi Immunoglobulin I-set domain containing protein 0.0032 0.003 0.003
Echinococcus multilocularis basement membrane specific heparan sulfate 0.005 0.0187 0.0187
Trypanosoma cruzi cdc2-related kinase 3 0.1145 1 1
Schistosoma mansoni tyrosine kinase 0.0435 0.3637 0.3637
Schistosoma mansoni tyrosine kinase 0.0426 0.3555 0.3555
Echinococcus multilocularis Immunoglobulin 0.005 0.0187 0.0187
Echinococcus granulosus cyclin dependent kinase 1 0.1145 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1145 1 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0097 0.0097
Brugia malayi MH2 domain containing protein 0.014 0.0991 0.0991
Trichomonas vaginalis CMGC family protein kinase 0.1145 1 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.0805 0.6957 0.6957
Echinococcus granulosus roundabout 2 0.0079 0.0448 0.0448
Onchocerca volvulus 0.0741 0.6381 0.9702
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.1145 1 1
Brugia malayi Fibronectin type III domain containing protein 0.005 0.0187 0.0187
Plasmodium falciparum protein kinase 5 0.1145 1 1
Schistosoma mansoni tyrosine kinase 0.026 0.2074 0.2074
Echinococcus multilocularis geminin 0.0198 0.1516 0.1516
Schistosoma mansoni hypothetical protein 0.004 0.0097 0.0097
Echinococcus multilocularis epidermal growth factor receptor 0.0435 0.3637 0.3637
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.0991 0.0991
Schistosoma mansoni tyrosine kinase 0.0426 0.3555 0.3555
Onchocerca volvulus Tyrosine kinase homolog 0.0763 0.6577 1
Schistosoma mansoni serine/threonine protein kinase 0.0916 0.7946 0.7946
Trypanosoma cruzi cdc2-related kinase 3 0.1145 1 1
Echinococcus granulosus twitchin 0.0082 0.0477 0.0477
Echinococcus multilocularis titin 0.0032 0.003 0.003
Brugia malayi Furin-like cysteine rich region family protein 0.0805 0.6957 0.6957
Loa Loa (eye worm) hypothetical protein 0.0029 0.0004 0.0004
Echinococcus multilocularis cyclin dependent kinase 7 0.0431 0.3599 0.3599
Trypanosoma cruzi cdc2-related kinase 1 0.1145 1 1
Giardia lamblia Kinase, CMGC CDK 0.1145 1 0.5
Schistosoma mansoni tyrosine kinase 0.026 0.2074 0.2074
Schistosoma mansoni serine/threonine protein kinase 0.0032 0.003 0.003
Echinococcus granulosus titin 0.0032 0.003 0.003
Brugia malayi Immunoglobulin I-set domain containing protein 0.0817 0.7057 0.7057
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0097 0.0097
Schistosoma mansoni serine/threonine protein kinase 0.0431 0.3599 0.3599
Loa Loa (eye worm) TK/INSR protein kinase 0.026 0.2074 0.2074
Schistosoma mansoni tyrosine kinase 0.0426 0.3555 0.3555
Schistosoma mansoni hypothetical protein 0.0198 0.1516 0.1516
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0066 0.0333 0.0333
Echinococcus granulosus cyclin dependent kinase 0.1145 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0187
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.1145 1 1
Echinococcus multilocularis cyclin dependent kinase 0.1145 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0431 0.3599 0.3599
Schistosoma mansoni tyrosine kinase 0.0038 0.0081 0.0081
Echinococcus granulosus titin 0.0032 0.003 0.003
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.1145 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0032 0.003 0.003
Schistosoma mansoni microtubule-associated protein tau 0.0807 0.6975 0.6975
Onchocerca volvulus 0.0177 0.1324 0.2013
Echinococcus multilocularis microtubule associated protein 2 0.0807 0.6975 0.6975
Echinococcus multilocularis insulin receptor 0.026 0.2074 0.2074
Loa Loa (eye worm) hypothetical protein 0.0079 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.1125 0.9825 0.9825
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0262 0.0262
Brugia malayi cyclin-dependent kinase 7 homolog 0.0431 0.3599 0.3599
Schistosoma mansoni tyrosine kinase 0.0435 0.3637 0.3637
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.005 0.0187 0.0187
Echinococcus granulosus defective proboscis extension response 0.005 0.0187 0.0187
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0032 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0187
Brugia malayi Immunoglobulin I-set domain containing protein 0.005 0.0187 0.0187
Schistosoma mansoni titin 0.0032 0.003 0.003
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0262 0.0262
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0049 0.0175 0.0175
Loa Loa (eye worm) hypothetical protein 0.0058 0.0262 0.0262
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.1145 1 1
Echinococcus granulosus neuroglian 0.0063 0.0302 0.0302
Brugia malayi protein unc-22 0.0032 0.003 0.003
Trichomonas vaginalis CMGC family protein kinase 0.1145 1 0.5
Echinococcus multilocularis Immunoglobulin 0.005 0.0187 0.0187
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0262 0.0262
Echinococcus multilocularis neuroglian 0.0063 0.0302 0.0302
Echinococcus multilocularis 0.0248 0.1961 0.1961
Trypanosoma cruzi cdc2-related kinase 1 0.1145 1 1
Echinococcus multilocularis roundabout 2 0.0079 0.0448 0.0448
Loa Loa (eye worm) hypothetical protein 0.005 0.0187 0.0187
Brugia malayi Protein kinase domain containing protein 0.1145 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0805 0.6957 0.6957
Loa Loa (eye worm) hypothetical protein 0.0177 0.1324 0.1324
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.026 0.2074 0.2074
Echinococcus multilocularis cyclin dependent kinase 5 0.1145 1 1
Echinococcus multilocularis cyclin dependent kinase 6 0.0916 0.7946 0.7946
Onchocerca volvulus 0.0032 0.003 0.0045
Echinococcus granulosus cyclin dependent kinase 7 0.0431 0.3599 0.3599
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0435 0.3637 0.3637
Trypanosoma brucei cdc2-related kinase 3 0.1145 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 21 uM Antiproliferative activity against human CEM cells after 3 days ChEMBL. 19281225
IC50 (ADMET) = 30 uM Antiproliferative activity against mouse L1210 cells after 2 days ChEMBL. 19281225
MCC (ADMET) = 20 uM Cytotoxicity against human HeLa cells assessed as drug level causing microscopically detectable alteration of normal cell morphology after 3 days ChEMBL. 19281225
MCC (ADMET) = 100 uM Cytotoxicity against human HEL cells assessed as drug level causing microscopically detectable alteration of normal cell morphology after 3 days ChEMBL. 19281225

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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