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Compound Detail

CHEMBL4862576

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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862576
Phase Preclinical
Structure Type MOL
InChI Key HRSOTZFHFDXFAE-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
11
PK Parameters
12
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
3.25
ALogP
9
HBA
1
HBD
85.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O3
MW 462.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.24

Activity Summary

IC50 7 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.7 9.7 0.2 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.24 9.24 0.6 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.1 8.975 0.8 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.85 8.85 1.4 1
SNU-16
CHEMBL613529
 IC50 8.48 8.48 3.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.84 7.84 14.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 634.76 ng.hr.mL-1 Rattus norvegicus
AUC 948.37 ng.hr.mL-1 Rattus norvegicus
Cmax 1007.89 nM Rattus norvegicus
Cmax 281.7 nM Rattus norvegicus
F 14.94 % Rattus norvegicus
MRT 1.38 hr Rattus norvegicus
MRT 5.29 hr Rattus norvegicus
T1/2 1.39 hr Rattus norvegicus
T1/2 2.65 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 4.93 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 0.2 nM 9.7 Inhibition of human N-terminal GST fusion tagged FGFR2 cytoplasmic domain (399 t... 33940465
Fibroblast growth factor receptor 1 IC50 = 0.57 nM 9.24 Inhibition of human N-terminal GST fusion tagged FGFR1 cytoplasmic domain (398 t... 33940465
Fibroblast growth factor receptor 3 IC50 = 0.8 nM 9.1 Inhibition of human N-terminal GST fusion tagged FGFR3 cytoplasmic domain (436 t... 33940465
Fibroblast growth factor receptor 3 IC50 = 1.4 nM 8.85 Inhibition of human N-terminal GST fusion tagged FGFR3 cytoplasmic domain (460 t... 33940465
Fibroblast growth factor receptor 4 IC50 = 1.4 nM 8.85 Inhibition of recombinant human FGFR4 (442 to 755 residues) using poly(Glu, Tyr)... 33940465
SNU-16 IC50 = 3.3 nM 8.48 Antiproliferative activity against human SNU-16 cells assessed as reduction in c... 33940465
Vascular endothelial growth factor receptor 2 IC50 = 14.4 nM 7.84 Inhibition of human N-terminal GST-fusion tagged VEGFR2 cytoplasmic domain (790 ... 33940465

Literature References

PubMed DOI Target Context # Activities
33940465 10.1016/j.ejmech.2021.113499 SNU-16 37
33940465 10.1016/j.ejmech.2021.113499 ADMET 27
33940465 10.1016/j.ejmech.2021.113499 Fibroblast growth factor receptor 2 8
33940465 10.1016/j.ejmech.2021.113499 Fibroblast growth factor receptor 3 3
33940465 10.1016/j.ejmech.2021.113499 Fibroblast growth factor receptor 1 2
33940465 10.1016/j.ejmech.2021.113499 Fibroblast growth factor receptor 4 2
33940465 10.1016/j.ejmech.2021.113499 Proto-oncogene tyrosine-protein kinase receptor Ret 1
33940465 10.1016/j.ejmech.2021.113499 Vascular endothelial growth factor receptor 1 1
33940465 10.1016/j.ejmech.2021.113499 Vascular endothelial growth factor receptor 3 1
33940465 10.1016/j.ejmech.2021.113499 Tyrosine-protein kinase Lyn 1
33940465 10.1016/j.ejmech.2021.113499 Macrophage colony-stimulating factor 1 receptor 1
33940465 10.1016/j.ejmech.2021.113499 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine