Compound Detail

CHEMBL5220381

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C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5220381
Phase	Preclinical
Structure Type	MOL
InChI Key	CGZXQBNAWSMHFF-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

673.4

MW (Da)

5.30

ALogP

HBA

HBD

135.3

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 11 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BaF3 CHEMBL614524	IC50	8.7	8.3167	2.0	3
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.48	8.14	3.3	2
Unchecked CHEMBL612545	IC50	8.15	7.825	7.0	2
Hep 3B2 CHEMBL4296437	IC50	7.43	7.43	37.0	1
Huh-7 CHEMBL614039	IC50	7.03	7.03	94.0	1
NCI-H1299 CHEMBL612255	IC50	5.7	5.7	1980.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.57	5.57	2710.0	1

Parameter	Value	Units	Species
AUC	702.0	ng.hr.mL-1	Mus musculus
AUC	29.5	ng.hr.mL-1	Mus musculus
AUC	704.0	ng.hr.mL-1	Mus musculus
AUC	38.6	ng.hr.mL-1	Mus musculus
CL	49.67	mL.min-1.kg-1	Mus musculus
CL	119.0	mL.min-1.g-1	Mus musculus
Cmax	2435.55	nM	Mus musculus
Cmax	19.9	nM	Mus musculus
F	1.1	%	Mus musculus
T1/2	0.76	hr	Mus musculus
T1/2	3.27	hr	Mus musculus
T1/2	11.6	hr	Mus musculus
Tmax	0.083	hr	Mus musculus
Tmax	0.39	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BaF3	IC50	=	2.0	nM	8.7	Antiproliferative activity against mouse BaF3 cells transfected with human FGFR4...	36278929
Fibroblast growth factor receptor 4	IC50	=	3.3	nM	8.48	Inhibition of FGFR4 V550L mutant (unknown origin) expressed in Escherichia coli ...	36278929
BaF3	IC50	=	3.3	nM	8.48	Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550L...	36278929
Unchecked	IC50	=	7.0	nM	8.15	Inhibition of FGFR4 V550M mutant (unknown origin) expressed in Escherichia coli ...	36278929
Fibroblast growth factor receptor 4	IC50	=	16.0	nM	7.8	Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide ...	36278929
BaF3	IC50	=	17.0	nM	7.77	Antiproliferative activity against mouse BaF3 cells transfected with FGFR4 V550M...	36278929
Unchecked	IC50	=	32.0	nM	7.5	Antiproliferative activity against human JHH7 cells assessed as inhibition of ce...	36278929
Hep 3B2	IC50	=	37.0	nM	7.43	Antiproliferative activity against human Hep3B cells assessed as inhibition of c...	36278929
Huh-7	IC50	=	94.0	nM	7.03	Antiproliferative activity against human Huh-7 cells assessed as inhibition of c...	36278929
NCI-H1299	IC50	=	1980.0	nM	5.7	Antiproliferative activity against human NCI-H1299 cells assessed as inhibition ...	36278929
Cytochrome P450 3A4	IC50	=	2710.0	nM	5.57	Inhibition of CYP3A4 in human liver microsomes using midazolam and testosterone ...	36278929

PubMed	DOI	Target Context	# Activities
36278929	10.1021/acs.jmedchem.2c01319	ADMET	16
36278929	10.1021/acs.jmedchem.2c01319	Fibroblast growth factor receptor 4	14
36278929	10.1021/acs.jmedchem.2c01319	BaF3	3
36278929	10.1021/acs.jmedchem.2c01319	Unchecked	3
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	Huh-7	1
36278929	10.1021/acs.jmedchem.2c01319	Cytochrome P450 3A4	1
36278929	10.1021/acs.jmedchem.2c01319	Cytochrome P450 2C9	1
36278929	10.1021/acs.jmedchem.2c01319	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine