Compound Detail

CHEMBL4177000

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COc1cc(C(=O)c2c[nH]c(-c3c[nH]c4ccccc34)n2)cc2c1OCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4177000
Phase	Preclinical
Structure Type	MOL
InChI Key	SGMCRTFQOYDMFH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

375.4

MW (Da)

3.57

ALogP

HBA

HBD

89.2

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
M14 CHEMBL614317	IC50	7.95	7.95	11.3	1
A-375 CHEMBL613859	IC50	7.68	7.68	21.0	1
RPMI-7951 CHEMBL612447	IC50	7.54	7.54	29.2	1

Parameter	Value	Units	Species
CL	28.19	mL.min-1.kg-1	Mus musculus
CL	51.92	mL.min-1.kg-1	Rattus norvegicus
CL	9.76	mL.min-1.kg-1	Homo sapiens
T1/2	2.03	hr	Mus musculus
T1/2	0.9	hr	Rattus norvegicus
T1/2	2.13	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
M14	IC50	=	11.3	nM	7.95	Cytotoxicity in human M14 cells assessed as reduction in cell viability incubate...	30122035
A-375	IC50	=	21.0	nM	7.68	Cytotoxicity in human A375 cells assessed as reduction in cell viability incubat...	30122035
RPMI-7951	IC50	=	29.2	nM	7.54	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