Compound Detail

CHEMBL1829029

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C=CCc1cc(C=O)c(OCC)c(-c2ccc(OCC)c(CC=C)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1829029
Phase	Preclinical
Structure Type	MOL
InChI Key	KFNPJPJPUVRWQA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.5

MW (Da)

5.42

ALogP

HBA

HBD

35.5

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.54

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	4.54	4.54	28500.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.5	4.5	31900.0	1
HUVEC CHEMBL613979	IC50	4.42	4.42	37900.0	1
A549 CHEMBL392	IC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	28500.0	nM	4.54	Antiproliferative activity against human HepG2 cells after 24 hrs by MTT assay	21853991
NON-PROTEIN TARGET	IC50	=	31900.0	nM	4.5	Antiproliferative activity against mouse LL/2 cells after 24 hrs by MTT assay	21853991
HUVEC	IC50	=	37900.0	nM	4.42	Antiproliferative activity against human HUVEC cells after 24 hrs by MTT assay	21853991
A549	IC50	=	39000.0	nM	4.41	Antiproliferative activity against human A549 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
31278004	10.1016/j.bmc.2019.06.042	No relevant target	1

Data from ChEMBL 36 via Core Engine