Compound Detail

CHEMBL4572258

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1c(CC=C(C)C)c(O)c(Cc2c(O)cc(O)c(C(C)=O)c2O)c(O)c1C(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4572258
Phase	Preclinical
Structure Type	MOL
InChI Key	HNGJELHTRBDUTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.4

MW (Da)

3.73

ALogP

HBA

HBD

144.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.29	5.29	5100.0	1
KB CHEMBL398	IC50	5.28	5.28	5200.0	1
A549 CHEMBL392	IC50	5.25	5.25	5600.0	1
MDA-MB-231 CHEMBL400	IC50	5.16	5.16	6900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5100.0	nM	5.29	Antiproliferative activity against P-gp overexpressing human KBVIN cells assesse...	31550158
KB	IC50	=	5200.0	nM	5.28	Antiproliferative activity against human KB cells assessed as reduction in cell ...	31550158
A549	IC50	=	5600.0	nM	5.25	Antiproliferative activity against human A549 cells assessed as reduction in cel...	31550158
MDA-MB-231	IC50	=	6900.0	nM	5.16	Antiproliferative activity against triple-negative human MDA-MB-231 cells assess...	31550158

PubMed	DOI	Target Context	# Activities
31550158	10.1021/acs.jnatprod.9b00596	A549	1
31550158	10.1021/acs.jnatprod.9b00596	MDA-MB-231	1
31550158	10.1021/acs.jnatprod.9b00596	KB	1
31550158	10.1021/acs.jnatprod.9b00596	Unchecked	1

Data from ChEMBL 36 via Core Engine