Compound Detail

CHEMBL276828

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COc1ccc(OC)c(C(=O)/C=C/c2ccc(N(C)C)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL276828
Phase	Preclinical
Structure Type	MOL
InChI Key	WUCNITUBGKKGRG-YRNVUSSQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

311.4

MW (Da)

3.67

ALogP

HBA

HBD

38.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	7.44	7.42	36.0	2
RAW264.7 CHEMBL612557	IC50	6.16	6.16	700.0	1
RAW CHEMBL614631	IC50	6.16	6.16	700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	36.0	nM	7.44	Compound was evaluated for cytotoxic activity against K562 human chronic myeloge...	9871706
K562	IC50	=	40.0	nM	7.4	Antiproliferative activity against human K562 cells after 5 days by MTT assay	19837593
RAW	IC50	=	700.0	nM	6.16	Inhibition of nitric oxide production in LPS-stimulated mouse RAW 264.7 cells	17112640
RAW264.7	IC50	=	700.0	nM	6.16	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells	32208222

PubMed	DOI	Target Context	# Activities
2362275	10.1021/jm00169a021	HeLa	2
9871706	10.1016/s0960-894x(98)00162-0	K562	1
17112640	10.1016/j.ejmech.2006.09.019	RAW	1
19837593	10.1016/j.bmc.2009.09.039	K562	1
32208222	10.1016/j.ejmech.2020.112216	RAW264.7	1

Data from ChEMBL 36 via Core Engine