Compound Detail

CHEMBL4645843

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CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc3[nH]ncc23)c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4645843
Phase	Preclinical
Structure Type	MOL
InChI Key	WISYRHSUDKFGQH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.4

MW (Da)

1.02

ALogP

HBA

HBD

108.9

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.1	5.8	79.4	2

Parameter	Value	Units	Species
CL	42.0	mL.min-1.kg-1	Rattus norvegicus
CL	0.8	mL.min-1.g-1	Rattus norvegicus
CL	0.45	mL.min-1.g-1	Homo sapiens
F	14.0	%	Rattus norvegicus
Fu	0.22	-	Rattus norvegicus
T1/2	0.4	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (u...	32702236
Bromodomain-containing protein 4	IC50	=	31622.78	nM	4.5	Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin...	32702236

PubMed	DOI	Target Context	# Activities
32702236	10.1021/acs.jmedchem.0c00796	ADMET	7
32702236	10.1021/acs.jmedchem.0c00796	No relevant target	4
32702236	10.1021/acs.jmedchem.0c00796	Bromodomain-containing protein 4	2
32702236	10.1021/acs.jmedchem.0c00796	Unchecked	1

Data from ChEMBL 36 via Core Engine