Compound Detail

CHEMBL4462275

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COc1cc(OC)c(C(C)=O)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4462275
Phase	Preclinical
Structure Type	MOL
InChI Key	KPZWHZSIXZXDMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

210.2

MW (Da)

1.92

ALogP

HBA

HBD

44.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.42	5.42	3800.0	1
U-937 CHEMBL612794	IC50	5.14	5.14	7200.0	1
A549 CHEMBL392	IC50	5.01	5.01	9800.0	1
MIA PaCa-2 CHEMBL614725	IC50	4.84	4.84	14300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	3800.0	nM	5.42	Cytotoxicity against human HeLa cells assessed as reduction in cell viability in...	31673309
U-937	IC50	=	7200.0	nM	5.14	Cytotoxicity against human U937 cells assessed as reduction in cell viability in...	31673309
A549	IC50	=	9800.0	nM	5.01	Cytotoxicity against human A549 cells assessed as reduction in cell viability in...	31673309
MIA PaCa-2	IC50	=	14300.0	nM	4.84	Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell viabilit...	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