Compound Detail

CHEMBL4062427

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COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCCC[C@@H]1C3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4062427
Phase	Preclinical
Structure Type	MOL
InChI Key	JQYJTJLAXYZFHR-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

4.82

ALogP

HBA

HBD

54.7

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	9.1	9.1	0.8	1
Bel-7402 CHEMBL614279	IC50	8.62	8.62	2.4	1
Unchecked CHEMBL612545	IC50	8.57	8.57	2.7	1
MRC5 CHEMBL614181	IC50	8.49	8.49	3.2	1
L02 CHEMBL4296457	IC50	8.41	8.41	3.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	0.8	nM	9.1	Antiproliferative activity against human A549 cells assessed as reduction in via...	28333459
Bel-7402	IC50	=	2.4	nM	8.62	Antiproliferative activity against human Bel7402 cells assessed as reduction in ...	28333459
Unchecked	IC50	=	2.7	nM	8.57	Antiproliferative activity against human MRC9 cells assessed as reduction in via...	28333459
MRC5	IC50	=	3.2	nM	8.49	Antiproliferative activity against human MRC5 cells assessed as reduction in via...	28333459
L02	IC50	=	3.9	nM	8.41	Antiproliferative activity against human LO2 cells assessed as reduction in viab...	28333459

PubMed	DOI	Target Context	# Activities
28333459	10.1021/acs.jmedchem.6b01502	Unchecked	5
28333459	10.1021/acs.jmedchem.6b01502	A549	1
28333459	10.1021/acs.jmedchem.6b01502	Bel-7402	1
28333459	10.1021/acs.jmedchem.6b01502	MRC5	1
28333459	10.1021/acs.jmedchem.6b01502	L02	1

Data from ChEMBL 36 via Core Engine