Compound Detail

CHEMBL4169149

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O=C(c1ccc2c(c1)OCO2)c1c[nH]c(-c2c[nH]c3ccccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4169149
Phase	Preclinical
Structure Type	MOL
InChI Key	HCLQQBPZKVXZAU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.3

MW (Da)

3.52

ALogP

HBA

HBD

80.0

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.81

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M14 CHEMBL614317	IC50	6.81	6.81	154.6	1
A-375 CHEMBL613859	IC50	6.72	6.72	190.6	1
RPMI-7951 CHEMBL612447	IC50	6.63	6.63	235.6	1

Parameter	Value	Units	Species
CL	25.1	mL.min-1.kg-1	Mus musculus
CL	18.3	mL.min-1.kg-1	Rattus norvegicus
CL	5.5	mL.min-1.kg-1	Homo sapiens
T1/2	2.28	hr	Mus musculus
T1/2	2.55	hr	Rattus norvegicus
T1/2	3.77	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M14	IC50	=	154.6	nM	6.81	Cytotoxicity in human M14 cells assessed as reduction in cell viability incubate...	30122035
A-375	IC50	=	190.6	nM	6.72	Cytotoxicity in human A375 cells assessed as reduction in cell viability incubat...	30122035
RPMI-7951	IC50	=	235.6	nM	6.63	Cytotoxicity in human RPMI7951 cells assessed as reduction in cell viability inc...	30122035

PubMed	DOI	Target Context	# Activities
30122035	10.1021/acs.jmedchem.8b00827	ADMET	6
30122035	10.1021/acs.jmedchem.8b00827	A-375	1
30122035	10.1021/acs.jmedchem.8b00827	M14	1
30122035	10.1021/acs.jmedchem.8b00827	RPMI-7951	1

Data from ChEMBL 36 via Core Engine