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Compound Detail

CHEMBL4065323

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C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065323
Phase Preclinical
Structure Type MOL
InChI Key DVBPRWJMHURKHP-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

634.7
MW (Da)
5.26
ALogP
9
HBA
2
HBD
115.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H38N8O4
MW 634.74
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -1.14

Activity Summary

EC50 5 meas. best 9.0
IC50 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 9.0 9.0 1.0 1
BaF3
CHEMBL614524
 EC50 9.0 8.648 1.0 5
Fibroblast growth factor receptor 2
CHEMBL4142
 IC50 8.4 7.82 4.0 2
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.5 7.5 32.0 1
Fibroblast growth factor receptor 3
CHEMBL2742
 IC50 7.03 7.03 93.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 EC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells harboring wild-type FGFR1 as... 34962782
BaF3 EC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells harboring wild-type FGFR2 as... 34962782
BaF3 EC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells harboring wild-type FGFR3 as... 34962782
BaF3 EC50 = 1.0 nM 9.0 Antiproliferative activity against mouse BaF3 cells harboring wild-type FGFR4 as... 34962782
Fibroblast growth factor receptor 1 IC50 = 1.0 nM 9.0 Inhibition of FGFR1 (unknown origin) 27914362
Fibroblast growth factor receptor 2 IC50 = 4.0 nM 8.4 Inhibition of FGFR2 (unknown origin) 27914362
Fibroblast growth factor receptor 4 IC50 = 32.0 nM 7.5 Inhibition of FGFR4 (unknown origin) 27914362
BaF3 EC50 = 58.0 nM 7.24 Antiproliferative activity against mouse BaF3 cells harboring FGFR2 V564M mutant... 34962782
Fibroblast growth factor receptor 2 IC50 = 58.0 nM 7.24 Inhibition of FGFR2 V564M mutant (unknown origin) 27914362
Fibroblast growth factor receptor 3 IC50 = 93.0 nM 7.03 Inhibition of FGFR3 (unknown origin) 27914362

Literature References

PubMed DOI Target Context # Activities
34962782 10.1021/acs.jmedchem.1c01719 BaF3 5
27914362 10.1016/j.ejmech.2016.11.052 Fibroblast growth factor receptor 2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
27914362 10.1016/j.ejmech.2016.11.052 Fibroblast growth factor receptor 3 1
27914362 10.1016/j.ejmech.2016.11.052 Fibroblast growth factor receptor 4 1
27914362 10.1016/j.ejmech.2016.11.052 Fibroblast growth factor receptor 1 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.6019/EOS300108 HepG2 1

Data from ChEMBL 36 via Core Engine