Compound Detail

CHEMBL434537

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O=c1cc(-c2ccccc2)oc2cc(O)c(OCc3ccccc3)c(O)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL434537
Phase	Preclinical
Structure Type	MOL
InChI Key	MSFGOVWVLYXCLD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

360.4

MW (Da)

4.45

ALogP

HBA

HBD

79.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.5

EC50 1 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB 3-1 CHEMBL614590	EC50	5.75	5.75	1800.0	1
KB CHEMBL398	IC50	5.5	5.4133	3200.0	3
KB 3-1 CHEMBL614590	IC50	5.5	5.5	3200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB 3-1	EC50	=	1800.0	nM	5.75	Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell...	15481991
KB 3-1	IC50	=	3200.0	nM	5.5	Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure	15481991
KB	IC50	=	3200.0	nM	5.5	Cytotoxicity against multi-drug resistant human KB cells overexpressing mdr1 aft...	18722769
KB	IC50	=	4300.0	nM	5.37	Inhibitory activity against KB cell line after 72 h of drug exposure	15481991
KB	IC50	=	4300.0	nM	5.37	Cytotoxicity against human KB cells after 3 days	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