Compound Detail

CHEMBL5431034

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COc1cc(-c2n[nH]c3ccc(-c4ccc5c(ccn5C)c4)nc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5431034
Phase	Preclinical
Structure Type	MOL
InChI Key	HLAYQYGHXPZWSF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

414.5

MW (Da)

4.81

ALogP

HBA

HBD

74.2

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	7.8	7.8	16.0	1
MCF7 CHEMBL387	IC50	7.46	7.46	35.0	1
B16-F10 CHEMBL612656	IC50	7.37	7.37	43.0	1
HeLa CHEMBL399	IC50	7.32	7.32	48.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	16.0	nM	7.8	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	37145846
MCF7	IC50	=	35.0	nM	7.46	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	37145846
B16-F10	IC50	=	43.0	nM	7.37	Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of...	37145846
HeLa	IC50	=	48.0	nM	7.32	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37145846

PubMed	DOI	Target Context	# Activities
37145846	10.1021/acs.jmedchem.3c00011	MCF7	1
37145846	10.1021/acs.jmedchem.3c00011	B16-F10	1
37145846	10.1021/acs.jmedchem.3c00011	HeLa	1
37145846	10.1021/acs.jmedchem.3c00011	HepG2	1

Data from ChEMBL 36 via Core Engine