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Compound Detail

CHEMBL5219987

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COCCNc1cc(NC(=O)c2cn(C)c3cc(CN4CCN(C)CC4=O)c(C=O)nc23)ncc1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219987
Phase Preclinical
Structure Type MOL
InChI Key CTAJIUHHCUXXNI-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
1.24
ALogP
10
HBA
2
HBD
145.5
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N8O4
MW 504.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 8.19 8.13 6.4 2
BaF3
CHEMBL614524
 IC50 8.15 7.3267 7.0 3
Unchecked
CHEMBL612545
 IC50 7.77 7.77 17.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.58 6.58 261.0 1
NCI-H1299
CHEMBL612255
 IC50 4.79 4.79 16200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 4 IC50 = 6.4 nM 8.19 Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide ... 36278929
BaF3 IC50 = 7.0 nM 8.15 Antiproliferative activity against mouse BaF3 cells transfected with human FGFR4... 36278929
Fibroblast growth factor receptor 4 IC50 = 8.6 nM 8.07 Inhibition of FGFR4 V550L mutant (unknown origin) expressed in Escherichia coli ... 36278929
Unchecked IC50 = 17.0 nM 7.77 Inhibition of FGFR4 V550M mutant (unknown origin) expressed in Escherichia coli ... 36278929
BaF3 IC50 = 62.0 nM 7.21 Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550L... 36278929
BaF3 IC50 = 239.0 nM 6.62 Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550M... 36278929
Hep 3B2 IC50 = 261.0 nM 6.58 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 36278929
NCI-H1299 IC50 = 16200.0 nM 4.79 Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ... 36278929

Literature References

PubMed DOI Target Context # Activities
36278929 10.1021/acs.jmedchem.2c01319 BaF3 3
36278929 10.1021/acs.jmedchem.2c01319 Fibroblast growth factor receptor 4 2
36278929 10.1021/acs.jmedchem.2c01319 Fibroblast growth factor receptor 1 1
36278929 10.1021/acs.jmedchem.2c01319 Fibroblast growth factor receptor 2 1
36278929 10.1021/acs.jmedchem.2c01319 Fibroblast growth factor receptor 3 1
36278929 10.1021/acs.jmedchem.2c01319 Hep 3B2 1
36278929 10.1021/acs.jmedchem.2c01319 NCI-H1299 1
36278929 10.1021/acs.jmedchem.2c01319 Unchecked 1

Data from ChEMBL 36 via Core Engine