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Compound Detail

CHEMBL5219434

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C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCC(N4CCOCC4)CC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219434
Phase Preclinical
Structure Type MOL
InChI Key FICZVIYFMGFZHX-HXUWFJFHSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

756.5
MW (Da)
5.77
ALogP
11
HBA
1
HBD
138.5
PSA (Ų)
0.20
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H33BrCl2N8O4
MW 756.49
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -1.22

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.52 7.9067 3.0 3
Fibroblast growth factor receptor 4
CHEMBL3973
 IC50 7.57 7.57 27.0 1
Unchecked
CHEMBL612545
 IC50 7.08 7.08 84.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.95 6.95 113.0 1
Huh-7
CHEMBL614039
 IC50 6.55 6.55 279.0 1
NCI-H1299
CHEMBL612255
 IC50 5.41 5.41 3910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 3.0 nM 8.52 Antiproliferative activity against mouse BaF3 cells transfected with human FGFR4... 36278929
BaF3 IC50 = 14.0 nM 7.85 Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550L... 36278929
Fibroblast growth factor receptor 4 IC50 = 27.0 nM 7.57 Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide ... 36278929
BaF3 IC50 = 45.0 nM 7.35 Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550M... 36278929
Unchecked IC50 = 84.0 nM 7.08 Antiproliferative activity against human JHH7 cells assessed as inhibition of ce... 36278929
Hep 3B2 IC50 = 113.0 nM 6.95 Antiproliferative activity against human Hep3B cells assessed as inhibition of c... 36278929
Huh-7 IC50 = 279.0 nM 6.55 Antiproliferative activity against human Huh-7 cells assessed as inhibition of c... 36278929
NCI-H1299 IC50 = 3910.0 nM 5.41 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 1
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
36278929 10.1021/acs.jmedchem.2c01319 Huh-7 1

Data from ChEMBL 36 via Core Engine