Compound Detail

CHEMBL1829022

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C=CCc1ccc(OC(C)C)c(-c2ccc(O)c(CC=C)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1829022
Phase	Preclinical
Structure Type	MOL
InChI Key	HQCIDURXKJARJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

5.30

ALogP

HBA

HBD

29.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.32

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.32	4.32	48400.0	1
A549 CHEMBL392	IC50	4.27	4.27	53200.0	1
HepG2 CHEMBL395	IC50	4.2	4.2	63500.0	1
HUVEC CHEMBL613979	IC50	4.18	4.18	65500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	48400.0	nM	4.32	Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay	21853991
A549	IC50	=	53200.0	nM	4.27	Antiproliferative activity against human A549 cells after 24 hrs by MTT assay	21853991
HepG2	IC50	=	63500.0	nM	4.2	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	21853991
HUVEC	IC50	=	65500.0	nM	4.18	Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay	21853991

PubMed	DOI	Target Context	# Activities
21853991	10.1021/jm200830u	Danio rerio	4
21853991	10.1021/jm200830u	HUVEC	1
21853991	10.1021/jm200830u	A549	1
21853991	10.1021/jm200830u	HepG2	1
21853991	10.1021/jm200830u	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine