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Compound Detail

CHEMBL3414926

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COCCOc1cnc2ccc([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3414926
Phase Preclinical
Structure Type MOL
InChI Key SCRRRLBPWUHHER-HNNXBMFYSA-N
1
Targets
4
Activities
1
Assay Types
9
PK Parameters
11
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.56
ALogP
8
HBA
0
HBD
87.6
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22FN5O3
MW 447.47
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.68

Activity Summary

IC50 4 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.0 8.65 1.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 1387.16 ng.hr.mL-1 Rattus norvegicus
CL 416.67 mL.min-1.kg-1 Rattus norvegicus
CL 9.5 mL.min-1.kg-1 Rattus norvegicus
CL 433.33 mL.min-1.kg-1 Rattus norvegicus
CL 9.5 mL.min-1.kg-1 Rattus norvegicus
F 46.0 % Rattus norvegicus
F 46.0 % Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus
T1/2 4.2 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of recombinant c-Met kinase domain (unknown origin) incubated for 30 ... 25699405
Hepatocyte growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrat... 26812066
Hepatocyte growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of HGF-stimulated c-Met autophosphorylation in serum starved human PC... 25699405
Hepatocyte growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of HGF-mediated MET autophosphorylation in human PC3 cells preincubat... 26812066

Literature References

PubMed DOI Target Context # Activities
25699405 10.1021/jm501913a Liver microsome 8
25699405 10.1021/jm501913a Rattus norvegicus 6
25699405 10.1021/jm501913a Mus musculus 6
25699405 10.1021/jm501913a ADMET 4
26812066 10.1021/acs.jmedchem.5b01716 Rattus norvegicus 4
26812066 10.1021/acs.jmedchem.5b01716 No relevant target 3
25699405 10.1021/jm501913a Hepatocyte growth factor receptor 2
26812066 10.1021/acs.jmedchem.5b01716 Hepatocyte growth factor receptor 2
26812066 10.1021/acs.jmedchem.5b01716 Cytochrome P450 3A4 2
26812066 10.1021/acs.jmedchem.5b01716 Mus musculus 1
26812066 10.1021/acs.jmedchem.5b01716 Plasma 1

Data from ChEMBL 36 via Core Engine