Compound Detail

CHEMBL593439

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COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL593439
Phase	Preclinical
Structure Type	MOL
InChI Key	NCQCJVGPIRLGGF-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.4

MW (Da)

3.62

ALogP

HBA

HBD

54.0

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.52	6.52	300.0	1
RAW264.7 CHEMBL612557	IC50	5.56	5.415	2760.0	2
Unchecked CHEMBL612545	IC50	4.75	4.75	18000.0	1
HT-29 CHEMBL384	IC50	4.18	4.18	65500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	300.0	nM	6.52	Antiproliferative activity against human K562 cells after 5 days by MTT assay	19837593
RAW264.7	IC50	=	2760.0	nM	5.56	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	21988173
RAW264.7	IC50	=	5350.0	nM	5.27	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-...	21988173
Unchecked	IC50	=	18000.0	nM	4.75	Inhibition of tubulin assembly by Woods method	19837593
HT-29	IC50	=	65500.0	nM	4.18	Cytotoxicity against Homo sapiens (human) HT-29 cells after 72 hr by MTT assay	-

PubMed	DOI	Target Context	# Activities
21988173	10.1021/jm200946h	NON-PROTEIN TARGET	9
21988173	10.1021/jm200946h	RAW264.7	6
19837593	10.1016/j.bmc.2009.09.039	K562	4
19837593	10.1016/j.bmc.2009.09.039	Unchecked	3
27964882	10.1016/j.bmcl.2016.11.091	Unchecked	2
21988173	10.1021/jm200946h	Unchecked	1
21988173	10.1021/jm200946h	MAP kinase p38	1
-	10.1007/s00044-011-9549-9	SGC-7901	1
-	10.1007/s00044-011-9549-9	HT-29	1

Data from ChEMBL 36 via Core Engine