Compound Detail

CHEMBL5270057

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CN1C/C(=C\c2ccccc2O)C(=O)/C(=C/c2ccccc2O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5270057
Phase	Preclinical
Structure Type	MOL
InChI Key	CIWUFYKKOBPHGK-OTYYAQKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.4

MW (Da)

3.08

ALogP

HBA

HBD

60.8

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RPMI-7951 CHEMBL612447	IC50	6.05	6.05	900.0	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1
HUVEC CHEMBL613979	IC50	5.96	5.96	1100.0	1
SVR CHEMBL614869	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RPMI-7951	IC50	=	900.0	nM	6.05	Growth inhibition of human RPMI-7951 cells measured after 72 hrs by microplate r...	32172081
SVR	IC50	=	1100.0	nM	5.96	Anti-angiogenesis activity in mouse SVR cells assessed as cell growth inhibition	32172081
Unchecked	IC50	=	1100.0	nM	5.96	Anti-angiogenesis activity in human MS-1 cells assessed as cell growth inhibitio...	32172081
HUVEC	IC50	=	1100.0	nM	5.96	Anti-angiogenesis activity in HUVEC cells assessed as cell growth inhibition	32172081

PubMed	DOI	Target Context	# Activities
32172081	10.1016/j.ejmech.2020.112177	MDA-MB-231	1
32172081	10.1016/j.ejmech.2020.112177	RPMI-7951	1
32172081	10.1016/j.ejmech.2020.112177	SVR	1
32172081	10.1016/j.ejmech.2020.112177	Unchecked	1
32172081	10.1016/j.ejmech.2020.112177	HUVEC	1

Data from ChEMBL 36 via Core Engine