Compound Detail

CHEMBL4580701

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COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1Cc1ccccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4580701
Phase	Preclinical
Structure Type	MOL
InChI Key	KUKQSPHMTADZRD-OUKQBFOZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

390.4

MW (Da)

4.60

ALogP

HBA

HBD

76.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.51	5.51	3100.0	1
A549 CHEMBL392	IC50	5.24	5.24	5800.0	1
U-937 CHEMBL612794	IC50	5.17	5.17	6800.0	1
REH CHEMBL2366320	IC50	5.01	5.01	9700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	3100.0	nM	5.51	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	31673309
A549	IC50	=	5800.0	nM	5.24	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	31673309
U-937	IC50	=	6800.0	nM	5.17	Cytotoxicity against human U937 cells assessed as reduction in cell viability in...	31673309
REH	IC50	=	9700.0	nM	5.01	Cytotoxicity against human REH cells assessed as reduction in cell viability inc...	31673309

PubMed	DOI	Target Context	# Activities
31673309	10.1039/C9MD00052F	HeLa	1
31673309	10.1039/C9MD00052F	U-937	1
31673309	10.1039/C9MD00052F	A549	1
31673309	10.1039/C9MD00052F	MIA PaCa-2	1
31673309	10.1039/C9MD00052F	REH	1
31673309	10.1039/C9MD00052F	HCT-116	1

Data from ChEMBL 36 via Core Engine