Compound Detail

CHEMBL460388

Enter ChEMBL ID:

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

COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCCN(C)C)cc3o2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL460388
Phase	Preclinical
Structure Type	MOL
InChI Key	KKGZAGJKVSTAST-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.4

MW (Da)

3.12

ALogP

HBA

HBD

81.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
COR-L23 CHEMBL613854	IC50	5.04	5.04	9200.0	1
ACHN CHEMBL614519	IC50	4.98	4.98	10500.0	1
A549 CHEMBL392	IC50	4.88	4.88	13200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
COR-L23	IC50	=	9200.0	nM	5.04	Antiproliferative activity against human COR-L23 cells after 48 hrs by sulforhod...	18818071
ACHN	IC50	=	10500.0	nM	4.98	Antiproliferative activity against human ACHN cells after 48 hrs by sulforhodami...	18818071
A549	IC50	=	13200.0	nM	4.88	Antiproliferative activity against human A549 cells after 48 hrs by sulforhodami...	18818071

PubMed	DOI	Target Context	# Activities
18818071	10.1016/j.bmcl.2008.09.037	NON-PROTEIN TARGET	2
18818071	10.1016/j.bmcl.2008.09.037	Caco-2	1
18818071	10.1016/j.bmcl.2008.09.037	COR-L23	1
18818071	10.1016/j.bmcl.2008.09.037	ACHN	1
18818071	10.1016/j.bmcl.2008.09.037	C32	1
18818071	10.1016/j.bmcl.2008.09.037	A549	1
18818071	10.1016/j.bmcl.2008.09.037	A-375	1
18818071	10.1016/j.bmcl.2008.09.037	No relevant target	1

Data from ChEMBL 36 via Core Engine