Compound Detail

CHEMBL4749914

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COc1cc2c(c(OC)c1OC)-c1cc(I)c(OC(=O)C=C(C)C)cc1[C@@H](NC(C)=O)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4749914
Phase	Preclinical
Structure Type	MOL
InChI Key	NHLLCXPBKROLHA-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

565.4

MW (Da)

4.98

ALogP

HBA

HBD

83.1

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	7.5	7.5	32.0	1
Raji CHEMBL614628	IC50	6.8	6.8	160.0	1
COLO357 CHEMBL614778	IC50	6.8	6.8	160.0	1
HEK293 CHEMBL614818	IC50	6.09	6.09	805.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	32.0	nM	7.5	Antiproliferative activity against human SW-620 cells assessed as reduction in c...	32827941
COLO357	IC50	=	160.0	nM	6.8	Antiproliferative activity against human COLO357 cells assessed as reduction in ...	32827941
Raji	IC50	=	160.0	nM	6.8	Antiproliferative activity against human Raji cells assessed as reduction in cel...	32827941
HEK293	IC50	=	805.0	nM	6.09	Cytotoxicity against human HEK293 cells assessed as reduction in cell growth inc...	32827941

PubMed	DOI	Target Context	# Activities
32827941	10.1016/j.ejmech.2020.112724	COLO357	1
32827941	10.1016/j.ejmech.2020.112724	SW-620	1
32827941	10.1016/j.ejmech.2020.112724	HEK293	1
32827941	10.1016/j.ejmech.2020.112724	Raji	1

Data from ChEMBL 36 via Core Engine