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Compound Detail

CHEMBL4074262

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CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074262
Phase Preclinical
Structure Type MOL
InChI Key VLBZFDFQVGAJSP-UHFFFAOYSA-N
9
Targets
15
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
2.77
ALogP
11
HBA
1
HBD
125.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21FN10O
MW 484.50
Aromatic Rings 6
Heavy Atoms 36
NP-Likeness -1.72

Activity Summary

IC50 15 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 9.32 9.2367 0.5 3
NCI-H1993
CHEMBL1075527
 IC50 9.22 9.11 0.6 3
SNU-5
CHEMBL614934
 IC50 9.22 9.0067 0.6 3
Macrophage-stimulating protein receptor
CHEMBL2689
 IC50 6.14 6.14 731.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 5.97 5.97 1075.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 5.63 5.63 2357.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 5.27 5.27 5396.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 4.77 4.77 17056.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.74 4.74 18364.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1254.0 ng.hr.mL-1 Rattus norvegicus
CL 9.667 mL.min-1.kg-1 Rattus norvegicus
Cmax 277.81 nM Rattus norvegicus
F 8.8 % Rattus norvegicus
F 8.6 % Rattus norvegicus
F 12.1 % Rattus norvegicus
T1/2 3.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte growth factor receptor IC50 = 0.48 nM 9.32 Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... 28411455
SNU-5 IC50 = 0.6 nM 9.22 Growth inhibition of human SNU5 cells after 72 hrs by CCK-8 assay 28411455
NCI-H1993 IC50 = 0.6 nM 9.22 Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay 28411455
Hepatocyte growth factor receptor IC50 = 0.6 nM 9.22 Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... 28411455
Hepatocyte growth factor receptor IC50 = 0.68 nM 9.17 Inhibition of c-MET (unknown origin) using TK substrate-biotin peptide as substr... 28411455
NCI-H1993 IC50 = 0.7 nM 9.15 Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay 28411455
SNU-5 IC50 = 0.8 nM 9.1 Growth inhibition of human SNU5 cells after 72 hrs by CCK-8 assay 28411455
NCI-H1993 IC50 = 1.1 nM 8.96 Growth inhibition of human NCI-H1993 cells after 72 hrs by CCK-8 assay 28411455
SNU-5 IC50 = 2.0 nM 8.7 Growth inhibition of human SNU5 cells after 72 hrs by CCK-8 assay 28411455
Macrophage-stimulating protein receptor IC50 = 731.0 nM 6.14 Inhibition of RON (unknown origin) using FAM-labeled peptide as substrate preinc... 28411455
Tyrosine-protein kinase receptor UFO IC50 = 1075.0 nM 5.97 Inhibition of Axl (unknown origin) using FAM-labeled peptide as substrate preinc... 28411455
Platelet-derived growth factor receptor alpha IC50 = 2357.0 nM 5.63 Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate... 28411455
Mast/stem cell growth factor receptor Kit IC50 = 5396.0 nM 5.27 Inhibition of c-Kit (unknown origin) using FAM-labeled peptide as substrate prei... 28411455
Proto-oncogene tyrosine-protein kinase Src IC50 = 17056.0 nM 4.77 Inhibition of c-Src (unknown origin) using FAM-labeled peptide as substrate prei... 28411455
Vascular endothelial growth factor receptor 2 IC50 = 18364.0 nM 4.74 Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate pre... 28411455

Literature References

PubMed DOI Target Context # Activities
28411455 10.1016/j.ejmech.2017.03.085 Rattus norvegicus 8
28411455 10.1016/j.ejmech.2017.03.085 SNU-5 6
28411455 10.1016/j.ejmech.2017.03.085 NCI-H1993 6
28411455 10.1016/j.ejmech.2017.03.085 Liver 6
28411455 10.1016/j.ejmech.2017.03.085 Mus musculus 4
28411455 10.1016/j.ejmech.2017.03.085 Hepatocyte growth factor receptor 3
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2C9 2
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2C19 2
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 3A4 2
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 2D6 2
28411455 10.1016/j.ejmech.2017.03.085 Cytochrome P450 1A2 2
28411455 10.1016/j.ejmech.2017.03.085 Unchecked 2
28411455 10.1016/j.ejmech.2017.03.085 Epidermal growth factor receptor 2
28411455 10.1016/j.ejmech.2017.03.085 Tyrosine-protein kinase receptor UFO 1
28411455 10.1016/j.ejmech.2017.03.085 Macrophage-stimulating protein receptor 1
28411455 10.1016/j.ejmech.2017.03.085 ALK tyrosine kinase receptor 1
28411455 10.1016/j.ejmech.2017.03.085 Vascular endothelial growth factor receptor 1 1
28411455 10.1016/j.ejmech.2017.03.085 Vascular endothelial growth factor receptor 2 1
28411455 10.1016/j.ejmech.2017.03.085 Mast/stem cell growth factor receptor Kit 1
28411455 10.1016/j.ejmech.2017.03.085 Platelet-derived growth factor receptor alpha 1

Data from ChEMBL 36 via Core Engine