Compound Detail

CHEMBL2181819

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COc1cc2c(Nc3ccccc3F)ccnc2cc1-c1c(C)noc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181819
Phase	Preclinical
Structure Type	MOL
InChI Key	CVBSGMKDMQGNAG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.4

MW (Da)

5.40

ALogP

HBA

HBD

60.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 3 CHEMBL1795186	IC50	5.8	5.8	1584.9	1
Bromodomain-containing protein 2 CHEMBL1293289	IC50	5.5	5.5	3162.3	1
Bromodomain-containing protein 4 CHEMBL1163125	IC50	5.2	5.2	6309.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 3	IC50	=	1584.89	nM	5.8	Binding affinity to BRD3 assessed as inhibition of Alexa Fluor 488 binding after...	22437115
Bromodomain-containing protein 2	IC50	=	3162.28	nM	5.5	Binding affinity to human BRD2 assessed as inhibition of Alexa Fluor 488 binding...	22437115
Bromodomain-containing protein 4	IC50	=	6309.57	nM	5.2	Binding affinity to BRD4 assessed as inhibition of Alexa Fluor 488 binding after...	22437115

PubMed	DOI	Target Context	# Activities
22437115	10.1016/j.bmcl.2012.02.041	Bromodomain-containing protein 4	1
22437115	10.1016/j.bmcl.2012.02.041	Bromodomain-containing protein 3	1
22437115	10.1016/j.bmcl.2012.02.041	Bromodomain-containing protein 2	1

Data from ChEMBL 36 via Core Engine