Compound Detail

CHEMBL4875732

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COc1ccc2[nH]c(N3CC(CCl)c4ccc(O)cc43)cc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4875732
Phase	Preclinical
Structure Type	MOL
InChI Key	UKOWJBCINRZEMN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.8

MW (Da)

4.36

ALogP

HBA

HBD

48.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CHO CHEMBL613853	IC50	7.52	7.49	30.0	2
EJ CHEMBL614292	IC50	7.42	7.42	38.0	1
RT-112 CHEMBL614145	IC50	7.26	7.26	55.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO	IC50	=	30.0	nM	7.52	Antiproliferative activity against wild type chinese hamster CHO cells deficit i...	33932713
CHO	IC50	=	35.0	nM	7.46	Antiproliferative activity against chinese hamster CHO cells transfected with CY...	33932713
EJ	IC50	=	38.0	nM	7.42	Antiproliferative activity against human EJ138 cells deficit in CYPs assessed as...	33932713
RT-112	IC50	=	55.0	nM	7.26	Antiproliferative activity against human RT112 cells proficient in CYP1A1 assess...	33932713

PubMed	DOI	Target Context	# Activities
33932713	10.1016/j.bmc.2021.116167	CHO	2
33932713	10.1016/j.bmc.2021.116167	EJ	1
33932713	10.1016/j.bmc.2021.116167	RT-112	1
33932713	10.1016/j.bmc.2021.116167	Cytochrome P450 1A1	1

Data from ChEMBL 36 via Core Engine