Compound Detail

CHEMBL4800255

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4800255
Phase	Preclinical
Structure Type	MOL
InChI Key	AVYLDQMECXVFFW-OZSKJFCKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

605.4

MW (Da)

5.13

ALogP

HBA

HBD

83.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW-620 CHEMBL612262	IC50	8.22	8.22	6.0	1
COLO357 CHEMBL614778	IC50	7.52	7.52	30.0	1
HEK293 CHEMBL614818	IC50	6.77	6.77	170.0	1
Raji CHEMBL614628	IC50	6.75	6.75	180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW-620	IC50	=	6.0	nM	8.22	Antiproliferative activity against human SW-620 cells assessed as reduction in c...	32827941
COLO357	IC50	=	30.0	nM	7.52	Antiproliferative activity against human COLO357 cells assessed as reduction in ...	32827941
HEK293	IC50	=	170.0	nM	6.77	Cytotoxicity against human HEK293 cells assessed as reduction in cell growth inc...	32827941
Raji	IC50	=	180.0	nM	6.75	Antiproliferative activity against human Raji cells assessed as reduction in cel...	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