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Compound Detail

CHEMBL4847441

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COc1cc(OC)c(Cl)c(N2Cc3cnc4[nH]ccc4c3N(C)C2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4847441
Phase Preclinical
Structure Type MOL
InChI Key YLUAUDRMSFJFJJ-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
3.81
ALogP
4
HBA
1
HBD
70.7
PSA (Ų)
0.76
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 C18H17ClN4O3
MW 372.81
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.26

Activity Summary

IC50 7 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.85 8.85 1.4 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 8.72 8.72 1.9 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 IC50 8.37 7.73 4.3 2
NCI-H1581
CHEMBL1075516
 IC50 7.96 7.96 11.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.88 6.88 131.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 2 IC50 = 1.4 nM 8.85 Inhibition of human FGFR2 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... 34269576
Fibroblast growth factor receptor 1 IC50 = 1.9 nM 8.72 Inhibition of human FGFR1 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... 34269576
Fibroblast growth factor receptor 3 IC50 = 2.2 nM 8.66 Inhibition of human FGFR3 using biotinylated-EQEDEPEGDYFEWLE peptide as substrat... 34269576
Unchecked IC50 = 4.3 nM 8.37 Antiproliferative activity against human B49 assessed as inhibition of cell prol... 34269576
NCI-H1581 IC50 = 11.0 nM 7.96 Antiproliferative activity against human NCI-H1581 cells assessed as inhibition ... 34269576
Unchecked IC50 = 81.0 nM 7.09 Inhibition of phosphorylated FGFR2alpha in human KATO III stomach cancer cell li... 34269576
Vascular endothelial growth factor receptor 2 IC50 = 131.0 nM 6.88 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