Compound Detail

CHEMBL5218822

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CCS(=O)(=O)c1ccc2c(c1)C(c1cnn(C)c1)=CN(C)C(=O)[C@@H]2C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5218822
Phase	Preclinical
Structure Type	MOL
InChI Key	YJLPEIDBEOKJJP-GFCCVEGCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

359.4

MW (Da)

2.18

ALogP

HBA

HBD

72.3

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.4	7.25	39.8	2
C-C motif chemokine 2 CHEMBL1649052	IC50	7.4	7.4	39.8	1

Parameter	Value	Units	Species
CL	2.44	mL.min-1.g-1	Rattus norvegicus
CL	0.65	mL.min-1.g-1	Canis lupus familiaris
CL	0.45	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	=	39.81	nM	7.4	Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay	36378954
C-C motif chemokine 2	IC50	=	39.81	nM	7.4	Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by i...	36378954
Bromodomain-containing protein 4	IC50	=	79.43	nM	7.1	Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay	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