Compound Detail

CHEMBL4172535

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4172535
Phase	Preclinical
Structure Type	MOL
InChI Key	LNQWWSVECXWGBC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

3.53

ALogP

HBA

HBD

89.2

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-375 CHEMBL613859	IC50	8.46	8.46	3.5	1
RPMI-7951 CHEMBL612447	IC50	8.25	8.25	5.6	1
M14 CHEMBL614317	IC50	8.25	8.25	5.6	1

Parameter	Value	Units	Species
CL	69.56	mL.min-1.kg-1	Mus musculus
CL	253.35	mL.min-1.kg-1	Rattus norvegicus
CL	16.26	mL.min-1.kg-1	Homo sapiens
T1/2	0.82	hr	Mus musculus
T1/2	0.18	hr	Rattus norvegicus
T1/2	1.28	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-375	IC50	=	3.5	nM	8.46	Cytotoxicity in human A375 cells assessed as reduction in cell viability incubat...	30122035
M14	IC50	=	5.6	nM	8.25	Cytotoxicity in human M14 cells assessed as reduction in cell viability incubate...	30122035
RPMI-7951	IC50	=	5.6	nM	8.25	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