Compound Detail

CHEMBL189669

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CCCOc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OCCC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189669
Phase	Preclinical
Structure Type	MOL
InChI Key	GSOPTOPTGMYIOB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.4

MW (Da)

5.05

ALogP

HBA

HBD

57.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.05

EC50 1 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	6.05	6.05	900.0	1
KB 3-1 CHEMBL614590	EC50	6.05	6.05	900.0	1
KB CHEMBL398	IC50	4.06	4.06	86400.0	1
KB 3-1 CHEMBL614590	IC50	4.03	4.03	93700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB 3-1	EC50	=	900.0	nM	6.05	Concentration that causes 50% of maximum vinblastine accumulation in KB/MDR cell...	15481991
ATP-dependent translocase ABCB1	IC50	=	900.0	nM	6.05	TP_TRANSPORTER: increase in Vinblastine intracellular accumulation in KB/MDR cel...	15481991
KB	IC50	=	86400.0	nM	4.06	Inhibitory activity against KB cell line after 72 h of drug exposure	15481991
KB 3-1	IC50	=	93700.0	nM	4.03	Inhibitory activity against KB/MDR cell line after 72 hr of drug exposure	15481991

PubMed	DOI	Target Context	# Activities
15481991	10.1021/jm049949c	KB 3-1	3
15481991	10.1021/jm049949c	KB	1
15481991	10.1021/jm049949c	No relevant target	1
15481991	10.1021/jm049949c	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine