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Compound Detail

CHEMBL494979

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COc1ccc2c(OCc3nnc4ccc(-c5cc(F)c(F)c(F)c5)nn34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494979
Phase Preclinical
Structure Type MOL
InChI Key MLHUEVZLHPFKKC-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
4.34
ALogP
7
HBA
0
HBD
74.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F3N5O2
MW 437.38
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.4 8.2917 4.0 6
Cytochrome P450 3A4
CHEMBL340
 IC50 5.7 5.12 2000.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 7840.0 ng.hr.mL-1 Rattus norvegicus
CL 190.0 mL.min-1.g-1 Rattus norvegicus
CL 156.0 mL.min-1.g-1 Mus musculus
CL 0.9667 mL.min-1.kg-1 Rattus norvegicus
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
CL 966.67 mL.min-1.kg-1 Rattus norvegicus
F 22.0 % Rattus norvegicus
F 22.0 % Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus
T1/2 3.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of c-Met by HTRF assay 18426196
Hepatocyte growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrat... 26812066
Hepatocyte growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of c-Met by HTRF assay 19819693
Hepatocyte growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cell... 18426196
Hepatocyte growth factor receptor IC50 = 8.0 nM 8.1 Inhibition of HGF-mediated MET autophosphorylation in human PC3 cells preincubat... 26812066
Cytochrome P450 3A4 IC50 = 2000.0 nM 5.7 Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH 19819693
Cytochrome P450 3A4 IC50 = 2000.0 nM 5.7 Inhibition of CYP3A4 (unknown origin) in absence of NADPH 26812066
Cytochrome P450 3A4 IC50 = 29000.0 nM 4.54 Inhibition of human CYP3A4 19819693
Cytochrome P450 3A4 IC50 = 29000.0 nM 4.54 Inhibition of CYP3A4 (unknown origin) in presence of NADPH 26812066

Literature References

PubMed DOI Target Context # Activities
18426196 10.1021/jm800043g Rattus norvegicus 5
26812066 10.1021/acs.jmedchem.5b01716 Rattus norvegicus 4
19819693 10.1016/j.bmcl.2009.09.096 Cytochrome P450 3A4 3
26812066 10.1021/acs.jmedchem.5b01716 No relevant target 3
18426196 10.1021/jm800043g Unchecked 2
18426196 10.1021/jm800043g Mus musculus 2
26812066 10.1021/acs.jmedchem.5b01716 Hepatocyte growth factor receptor 2
18426196 10.1021/jm800043g Hepatocyte growth factor receptor 2
26812066 10.1021/acs.jmedchem.5b01716 Cytochrome P450 3A4 2
18426196 10.1021/jm800043g Angiopoietin-1 receptor 1
18426196 10.1021/jm800043g Insulin-like growth factor 1 receptor 1
18426196 10.1021/jm800043g Mitogen-activated protein kinase 9 1
18426196 10.1021/jm800043g Cyclin-dependent kinase 5 1
18426196 10.1021/jm800043g Mitogen-activated protein kinase 3 1
18426196 10.1021/jm800043g RAC-alpha serine/threonine-protein kinase 1
26812066 10.1021/acs.jmedchem.5b01716 Plasma 1
18426196 10.1021/jm800043g Tyrosine-protein kinase Lck 1
18426196 10.1021/jm800043g Tyrosine-protein kinase ABL1 1
18426196 10.1021/jm800043g Vascular endothelial growth factor receptor 2 1
18426196 10.1021/jm800043g ADMET 1

Data from ChEMBL 36 via Core Engine