Compound Detail

CHEMBL4204600

Enter ChEMBL ID:

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

CC(=O)N1c2ccccc2N(Cc2ccccc2CO)CC1C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4204600
Phase	Preclinical
Structure Type	MOL
InChI Key	XAYHCMPDJDXXQZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

336.4

MW (Da)

3.33

ALogP

HBA

HBD

43.8

PSA (Å²)

0.93

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.7	5.575	199.5	4
PBMC CHEMBL613107	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	199.53	nM	6.7	Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ...	29656650
Bromodomain-containing protein 4	IC50	=	501.19	nM	6.3	Displacement of (+)-JQ1 from 6H-Thr BRD4 Y97A mutant BD2 (unknown origin) after ...	29656650
PBMC	IC50	=	1000.0	nM	6.0	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced MC...	29656650
Bromodomain-containing protein 4	IC50	=	15848.93	nM	4.8	Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after...	29656650
Bromodomain-containing protein 4	IC50	=	31622.78	nM	4.5	Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after...	29656650

PubMed	DOI	Target Context	# Activities
29656650	10.1021/acs.jmedchem.7b01666	Bromodomain-containing protein 4	8
29656650	10.1021/acs.jmedchem.7b01666	No relevant target	3
29656650	10.1021/acs.jmedchem.7b01666	PBMC	1

Data from ChEMBL 36 via Core Engine