Compound Detail

CHEMBL4284826

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CCc1ccc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4284826
Phase	Preclinical
Structure Type	MOL
InChI Key	ZDPAEPSDZQVAGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

343.2

MW (Da)

4.48

ALogP

HBA

HBD

26.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
K562 CHEMBL385	IC50	6.33	6.33	470.0	1
HL-60 CHEMBL383	IC50	5.99	5.99	1020.0	1
TERT-RPE1 CHEMBL615013	IC50	5.89	5.89	1300.0	1
MCF7 CHEMBL387	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
K562	IC50	=	470.0	nM	6.33	Cytotoxicity against human K562 cells assessed as reduction in cell viability af...	29223099
HL-60	IC50	=	1020.0	nM	5.99	Cytotoxicity against human HL60 cells assessed as reduction in cell viability af...	29223099
TERT-RPE1	IC50	=	1300.0	nM	5.89	Cytotoxicity against human RPE1 cells assessed as reduction in cell viability af...	29223099
MCF7	IC50	=	13000.0	nM	4.89	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	29223099

PubMed	DOI	Target Context	# Activities
29223099	10.1016/j.ejmech.2017.11.078	TERT-RPE1	2
29223099	10.1016/j.ejmech.2017.11.078	K562	2
29223099	10.1016/j.ejmech.2017.11.078	HL-60	2
29223099	10.1016/j.ejmech.2017.11.078	PC-3	2
29223099	10.1016/j.ejmech.2017.11.078	HepG2	2
29223099	10.1016/j.ejmech.2017.11.078	BJ	1
29223099	10.1016/j.ejmech.2017.11.078	MCF7	1

Data from ChEMBL 36 via Core Engine