Compound Detail

CHEMBL148318

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O=C(c1ccccc1)c1ccccc1OCC(O)CN1CCN(c2ccc(F)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL148318
Phase	Preclinical
Structure Type	MOL
InChI Key	UHWBVAVSBQYTQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

434.5

MW (Da)

3.62

ALogP

HBA

HBD

53.0

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.82

EC50 1 meas. best 6.83

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ATP-dependent translocase ABCB1 CHEMBL4302	EC50	6.83	6.83	147.0	1
ATP-dependent translocase ABCB1 CHEMBL4302	IC50	6.82	6.82	150.0	1
CCRF-CEM/VCR-1000 CHEMBL614540	IC50	6.38	6.38	420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ATP-dependent translocase ABCB1	EC50	=	147.0	nM	6.83	Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin...	17352460
ATP-dependent translocase ABCB1	IC50	=	150.0	nM	6.82	Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VC...	22452412
CCRF-CEM/VCR-1000	IC50	=	420.0	nM	6.38	In vitro multi drug resistance (MDR) reversal inhibitory activity against CCRF-C...	14584949

PubMed	DOI	Target Context	# Activities
14584949	10.1021/jm030876r	No relevant target	2
14584949	10.1021/jm030876r	CCRF-CEM/VCR-1000	1
17352460	10.1021/jm060604z	ATP-dependent translocase ABCB1	1
22452412	10.1021/jm201705f	ATP-dependent translocase ABCB1	1

Data from ChEMBL 36 via Core Engine