Compound Detail

CHEMBL4747128

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COc1cc(-c2cc(=O)oc3cc4c(cc23)-c2c(cc(OC)c(OC)c2OC)CC[C@@H]4NC(C)=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4747128
Phase	Preclinical
Structure Type	MOL
InChI Key	SNZPPDNAKUQCIR-QFIPXVFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

531.6

MW (Da)

4.99

ALogP

HBA

HBD

116.5

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	6.8	6.8	160.0	1
Raji CHEMBL614628	IC50	6.08	6.08	837.0	1
COLO357 CHEMBL614778	IC50	6.06	6.06	870.0	1
HEK293 CHEMBL614818	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	160.0	nM	6.8	Antiproliferative activity against human SW-620 cells assessed as reduction in c...	32827941
Raji	IC50	=	837.0	nM	6.08	Antiproliferative activity against human Raji cells assessed as reduction in cel...	32827941
COLO357	IC50	=	870.0	nM	6.06	Antiproliferative activity against human COLO357 cells assessed as reduction in ...	32827941
HEK293	IC50	=	4000.0	nM	5.4	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