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Compound Detail

CHEMBL4644985

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C[C@@H](Oc1cncc(-c2cnn(C3CCNCC3)c2)c1)c1c(Cl)ccc(F)c1Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4644985
Phase Preclinical
Structure Type MOL
InChI Key ROJSOKMVLGHARJ-BTQNPOSSSA-N
Parent Compound CHEMBL4286383
Active Moiety CHEMBL4286383
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
5.46
ALogP
5
HBA
1
HBD
52.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22Cl3FN4O
MW 471.79
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.28

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.22 8.22 6.0 1
MKN-45
CHEMBL614354
 IC50 6.76 6.76 175.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of c-Met (unknown origin) by ADP-Glo kinase assay 32371098
MKN-45 IC50 = 175.0 nM 6.76 Antiproliferative activity against human MKN45 cells overexpressing c-MET assess... 32371098

Literature References

PubMed DOI Target Context # Activities
32371098 10.1016/j.bmcl.2020.127189 Hepatocyte growth factor receptor 3
32371098 10.1016/j.bmcl.2020.127189 MKN-45 3
32371098 10.1016/j.bmcl.2020.127189 ADMET 3
32371098 10.1016/j.bmcl.2020.127189 Macrophage colony-stimulating factor 1 receptor 2
32371098 10.1016/j.bmcl.2020.127189 Platelet-derived growth factor receptor beta 2
32371098 10.1016/j.bmcl.2020.127189 Angiopoietin-1 receptor 2
32371098 10.1016/j.bmcl.2020.127189 Vascular endothelial growth factor receptor 3 2
32371098 10.1016/j.bmcl.2020.127189 Vascular endothelial growth factor receptor 2 2
32371098 10.1016/j.bmcl.2020.127189 Vascular endothelial growth factor receptor 1 2
32371098 10.1016/j.bmcl.2020.127189 Proto-oncogene tyrosine-protein kinase receptor Ret 2
32371098 10.1016/j.bmcl.2020.127189 Insulin-like growth factor 1 receptor 2
32371098 10.1016/j.bmcl.2020.127189 Receptor-type tyrosine-protein kinase FLT3 2
32371098 10.1016/j.bmcl.2020.127189 Proto-oncogene tyrosine-protein kinase Src 2
32371098 10.1016/j.bmcl.2020.127189 Mast/stem cell growth factor receptor Kit 2
32371098 10.1016/j.bmcl.2020.127189 Fibroblast growth factor receptor 1 2
32371098 10.1016/j.bmcl.2020.127189 Fibroblast growth factor receptor 2 2
32371098 10.1016/j.bmcl.2020.127189 Tyrosine-protein kinase Lck 2
32371098 10.1016/j.bmcl.2020.127189 Tyrosine-protein kinase ABL1 2
32371098 10.1016/j.bmcl.2020.127189 ALK tyrosine kinase receptor 2
32371098 10.1016/j.bmcl.2020.127189 Tyrosine-protein kinase receptor UFO 2

Data from ChEMBL 36 via Core Engine