Compound Detail

CHEMBL363317

Enter ChEMBL ID:

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

CC(=O)Oc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL363317
Phase	Preclinical
Structure Type	MOL
InChI Key	RDHQCRSDWNIXDH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.3

MW (Da)

2.80

ALogP

HBA

HBD

97.0

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 4.98

EC50 1 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	4.98	4.7233	10500.0	3
KB 3-1 CHEMBL614590	EC50	4.96	4.96	11000.0	1
KB 3-1 CHEMBL614590	IC50	4.21	4.21	61600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	10500.0	nM	4.98	Inhibitory activity against KB cell line after 72 h of drug exposure	15481991
KB	IC50	=	10500.0	nM	4.98	Cytotoxicity against human KB cells after 3 days	18722769
KB 3-1	EC50	=	11000.0	nM	4.96	Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell...	15481991
KB 3-1	IC50	=	61600.0	nM	4.21	Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure	15481991
KB	IC50	=	61600.0	nM	4.21	Cytotoxicity against multi-drug resistant human KB cells overexpressing mdr1 aft...	18722769

PubMed	DOI	Target Context	# Activities
18722769	10.1016/j.bmcl.2008.08.001	Unchecked	4
18722769	10.1016/j.bmcl.2008.08.001	Transcription factor Jun	4
18722769	10.1016/j.bmcl.2008.08.001	Cyclic AMP-responsive element-binding protein 1	4
15481991	10.1021/jm049949c	KB 3-1	3
18722769	10.1016/j.bmcl.2008.08.001	KB	2
15481991	10.1021/jm049949c	KB	1
15481991	10.1021/jm049949c	No relevant target	1

Data from ChEMBL 36 via Core Engine