Compound Detail

CHEMBL4874356

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COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(N(C)C)n(CC3CCOCC3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4874356
Phase	Preclinical
Structure Type	MOL
InChI Key	HCEZPGCCFZDDQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

435.5

MW (Da)

4.36

ALogP

HBA

HBD

78.4

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.5	7.1667	31.6	3
Cytochrome P450 2C9 CHEMBL3397	IC50	5.89	5.89	1300.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	31.62	nM	7.5	Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-termina...	34387088
Bromodomain-containing protein 4	IC50	=	39.81	nM	7.4	Inhibition of BRD4 in human PBMC assessed as reduction in LPS-induced IL-6 secre...	34387088
Bromodomain-containing protein 4	IC50	=	251.19	nM	6.6	Inhibition of BRD4 in human whole blood assessed as reduction in LPS-induced IL-...	34387088
Cytochrome P450 2C9	IC50	=	1300.0	nM	5.89	Inhibition of recombinant human CYP2C9 expressed in Escherichia coli using FCA a...	34387088
Cytochrome P450 3A4	IC50	=	10000.0	nM	5.0	Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using VG as...	34387088

PubMed	DOI	Target Context	# Activities
34387088	10.1021/acs.jmedchem.1c00855	Bromodomain-containing protein 4	3
34387088	10.1021/acs.jmedchem.1c00855	Cytochrome P450 3A4	1
34387088	10.1021/acs.jmedchem.1c00855	Cytochrome P450 2C9	1

Data from ChEMBL 36 via Core Engine