Compound Detail

CHEMBL4850119

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc2c1OC[C@@]2(CO)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4850119
Phase	Preclinical
Structure Type	MOL
InChI Key	MSRDJCQUIJFQKQ-VNMLXUOPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.4

MW (Da)

1.86

ALogP

HBA

HBD

87.7

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.6	6.1	25.1	2
Blood CHEMBL613416	IC50	7.0	7.0	100.0	1

Parameter	Value	Units	Species
CL	2.7	mL.min-1.g-1	Rattus norvegicus
CL	1.0	mL.min-1.g-1	Canis lupus familiaris
CL	0.5	mL.min-1.g-1	Homo sapiens
CL	60.0	mL.min-1.kg-1	Rattus norvegicus
CL	340.0	mL.min-1.kg-1	Rattus norvegicus
F	38.0	%	Rattus norvegicus
T1/2	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	25.12	nM	7.6	Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown...	34260229
Blood	IC50	=	100.0	nM	7.0	Inhibition of LPS-induced MCP1 production in human whole blood incubated for 30 ...	34260229
Bromodomain-containing protein 4	IC50	=	25118.86	nM	4.6	Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incu...	34260229

PubMed	DOI	Target Context	# Activities
34260229	10.1021/acs.jmedchem.1c00344	ADMET	9
34260229	10.1021/acs.jmedchem.1c00344	No relevant target	3
34260229	10.1021/acs.jmedchem.1c00344	Bromodomain-containing protein 4	2
34260229	10.1021/acs.jmedchem.1c00344	Unchecked	1
34260229	10.1021/acs.jmedchem.1c00344	Blood	1

Data from ChEMBL 36 via Core Engine