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Compound Detail

CHEMBL460468

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COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(C[C@H](C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460468
Phase Preclinical
Structure Type MOL
InChI Key OHLUERTUZNIQEE-SFHVURJKSA-N
3
Targets
9
Activities
2
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

542.6
MW (Da)
5.07
ALogP
8
HBA
2
HBD
107.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27FN4O5
MW 542.57
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.15

Activity Summary

Ki 5 meas. best 8.96
IC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 8.96 8.08 1.1 3
Hepatocyte growth factor receptor
CHEMBL3717
 Ki 8.96 8.94 1.1 2
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.68 6.68 208.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.41 6.41 386.0 2
Insulin-like growth factor 1 receptor
CHEMBL1957
 Ki 6.16 6.16 695.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 55.0 mL.min-1.g-1 Homo sapiens
CL 60.0 mL.min-1.g-1 Rattus norvegicus
CL 45.0 mL.min-1.g-1 Mus musculus
CL 3.333 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of human c-MET 21641696
Hepatocyte growth factor receptor Ki = 1.1 nM 8.96 Inhibition of c-Met phosphorylation by HTRF assay 18553959
Hepatocyte growth factor receptor Ki = 1.2 nM 8.92 Inhibition of c-Met by HTRF assay 22320327
Hepatocyte growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of HGF-mediated c-Met phosphorylation in human PC3 cells 18553959
Hepatocyte growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10... 22320327
Vascular endothelial growth factor receptor 2 IC50 = 208.0 nM 6.68 Inhibition VEGFR2-mediated survival of HUVEC 18553959
Vascular endothelial growth factor receptor 2 Ki = 386.0 nM 6.41 Inhibition of VEGFR2 by HTRF assay 18553959
Vascular endothelial growth factor receptor 2 Ki = 386.0 nM 6.41 Inhibition of VEGFR2 by HTRF assay 22320327
Insulin-like growth factor 1 receptor Ki = 695.0 nM 6.16 Inhibition of IGF1R by HTRF assay 22320327

Literature References

PubMed DOI Target Context # Activities
18553959 10.1021/jm800401t Rattus norvegicus 3
18553959 10.1021/jm800401t Hepatocyte growth factor receptor 2
18553959 10.1021/jm800401t Vascular endothelial growth factor receptor 2 2
18553959 10.1021/jm800401t Liver microsomes 2
22320327 10.1021/jm201331s Hepatocyte growth factor receptor 2
22320327 10.1021/jm201331s Unchecked 2
18553959 10.1021/jm800401t ADMET 1
21641696 10.1016/j.ejmech.2011.05.031 Hepatocyte growth factor receptor 1
22320327 10.1021/jm201331s Insulin-like growth factor 1 receptor 1
22320327 10.1021/jm201331s Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine