Compound Detail

CHEMBL4455452

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C=CCc1cc2c(c(-c3cc(CC=C)c4c(c3)NC(=O)CO4)c1)OCC(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4455452
Phase	Preclinical
Structure Type	MOL
InChI Key	YHGUNINCXVXNNB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

3.47

ALogP

HBA

HBD

76.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	5.15	5.15	7080.0	1
HepG2 CHEMBL395	IC50	4.56	4.56	27390.0	1
A549 CHEMBL392	IC50	4.43	4.43	37000.0	1
HUVEC CHEMBL613979	IC50	4.09	4.09	82060.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	7080.0	nM	5.15	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	31278004
HepG2	IC50	=	27390.0	nM	4.56	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	31278004
A549	IC50	=	37000.0	nM	4.43	Antiproliferative activity against human A549 cells after 48 hrs by MTT assay	31278004
HUVEC	IC50	=	82060.0	nM	4.09	Antiproliferative activity against human HUVEC cells after 48 hrs by MTT assay	31278004

PubMed	DOI	Target Context	# Activities
31278004	10.1016/j.bmc.2019.06.042	K562	1
31278004	10.1016/j.bmc.2019.06.042	A549	1
31278004	10.1016/j.bmc.2019.06.042	HepG2	1
31278004	10.1016/j.bmc.2019.06.042	HUVEC	1
31278004	10.1016/j.bmc.2019.06.042	Unchecked	1
31278004	10.1016/j.bmc.2019.06.042	No relevant target	1

Data from ChEMBL 36 via Core Engine