Compound Detail

CHEMBL5220128

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C[C@H]1C(=O)N(C)C=C(c2cn[nH]c2)c2cc([C@@H](O)CO)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5220128
Phase	Preclinical
Structure Type	MOL
InChI Key	MNDAWZZJIIHLSL-HWPZZCPQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

313.4

MW (Da)

1.40

ALogP

HBA

HBD

89.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 3 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 4 CHEMBL1163125	IC50	7.6	7.5	25.1	2
C-C motif chemokine 2 CHEMBL1649052	IC50	7.5	7.5	31.6	1

Parameter	Value	Units	Species
CL	0.8	mL.min-1.g-1	Rattus norvegicus
CL	0.45	mL.min-1.g-1	Homo sapiens
CL	37.0	mL.min-1.kg-1	Rattus norvegicus
F	13.0	%	Rattus norvegicus
T1/2	0.76	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 4	IC50	=	25.12	nM	7.6	Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay	36378954
C-C motif chemokine 2	IC50	=	31.62	nM	7.5	Inhibition of MCP-1 in LPS-stimulated human whole blood incubate for 24 hrs by i...	36378954
Bromodomain-containing protein 4	IC50	=	39.81	nM	7.4	Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay	36378954

PubMed	DOI	Target Context	# Activities
36378954	10.1021/acs.jmedchem.2c01102	ADMET	7
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