Compound Detail

CHEMBL5219991

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CCOc1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5219991
Phase	Preclinical
Structure Type	MOL
InChI Key	YYAYEFOQKNFTPU-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.4

MW (Da)

2.78

ALogP

HBA

HBD

47.4

PSA (Å²)

0.88

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	8.1	8.05	7.9	2
C-C motif chemokine 2 CHEMBL1649052	IC50	7.7	7.7	19.9	1

Parameter	Value	Units	Species
CL	72.36	mL.min-1.g-1	Rattus norvegicus
CL	0.65	mL.min-1.g-1	Canis lupus familiaris
CL	9.14	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	7.943	nM	8.1	Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay	36378954
Bromodomain-containing protein 4	IC50	=	10.0	nM	8.0	Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay	36378954
C-C motif chemokine 2	IC50	=	19.95	nM	7.7	Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by i...	36378954

PubMed	DOI	Target Context	# Activities
36378954	10.1021/acs.jmedchem.2c01102	ADMET	4
36378954	10.1021/acs.jmedchem.2c01102	Bromodomain-containing protein 4	2
36378954	10.1021/acs.jmedchem.2c01102	No relevant target	2
36378954	10.1021/acs.jmedchem.2c01102	C-C motif chemokine 2	1

Data from ChEMBL 36 via Core Engine