Compound Detail

CHEMBL5436501

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COc1ccc(-c2nccc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5436501
Phase	Preclinical
Structure Type	MOL
InChI Key	CIMXQYQPDHXVIJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

4.80

ALogP

HBA

HBD

65.0

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
B16-F10 CHEMBL612656	IC50	6.7	6.7	199.0	1
HepG2 CHEMBL395	IC50	6.59	6.59	256.0	1
HeLa CHEMBL399	IC50	6.34	6.34	453.0	1
MCF7 CHEMBL387	IC50	6.16	6.16	699.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
B16-F10	IC50	=	199.0	nM	6.7	Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of...	37145846
HepG2	IC50	=	256.0	nM	6.59	Antiproliferative activity against human HepG2 cells assessed as inhibition of c...	37145846
HeLa	IC50	=	453.0	nM	6.34	Antiproliferative activity against human HeLa cells assessed as inhibition of ce...	37145846
MCF7	IC50	=	699.0	nM	6.16	Antiproliferative activity against human MCF7 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