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Compound Detail

CHEMBL4862823

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COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862823
Phase Preclinical
Structure Type MOL
InChI Key UXYDXGKJWBUZOQ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

390.8
MW (Da)
3.95
ALogP
4
HBA
1
HBD
70.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClFN4O3
MW 390.80
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.46

Activity Summary

IC50 7 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.77 9.77 0.2 1
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 9.52 9.52 0.3 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 9.31 9.31 0.5 1
Unchecked
CHEMBL612545
 IC50 8.89 8.32 1.3 2
NCI-H1581
CHEMBL1075516
 IC50 8.68 8.68 2.1 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 IC50 = 0.17 nM 9.77 Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... 34269576
Fibroblast growth factor receptor 2 IC50 = 0.3 nM 9.52 Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... 34269576
Fibroblast growth factor receptor 3 IC50 = 0.49 nM 9.31 Inhibition of human FGFR3 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... 34269576
Unchecked IC50 = 1.3 nM 8.89 Antiproliferative activity against human B49 assessed as inhibition of cell prol... 34269576
NCI-H1581 IC50 = 2.1 nM 8.68 Antiproliferative activity against human NCI-H1581 cells assessed as inhibition ... 34269576
Unchecked IC50 = 18.0 nM 7.75 Inhibition of phosphorylated FGFR2alpha in human KATO III stomach cancer cell li... 34269576
Vascular endothelial growth factor receptor 2 IC50 = 40.0 nM 7.4 Inhibition of human recombinant N-terminal His6-tagged VEGFR2 expressed in bacul... 34269576

Literature References

PubMed DOI Target Context # Activities
34269576 10.1021/acs.jmedchem.1c00713 Unchecked 2
34269576 10.1021/acs.jmedchem.1c00713 Fibroblast growth factor receptor 1 1
34269576 10.1021/acs.jmedchem.1c00713 Fibroblast growth factor receptor 2 1
34269576 10.1021/acs.jmedchem.1c00713 Fibroblast growth factor receptor 3 1
34269576 10.1021/acs.jmedchem.1c00713 Vascular endothelial growth factor receptor 2 1
34269576 10.1021/acs.jmedchem.1c00713 NCI-H1581 1

Data from ChEMBL 36 via Core Engine