Compound Detail

CHEMBL4877808

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C=CCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(NC)c(=O)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4877808
Phase	Preclinical
Structure Type	MOL
InChI Key	WHXQVNOLWRGICZ-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

3.68

ALogP

HBA

HBD

95.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	9.15	9.15	0.7	1
MCF7 CHEMBL387	IC50	9.05	9.05	0.9	1
A549 CHEMBL392	IC50	8.64	8.64	2.3	1
BALB/3T3 CHEMBL613876	IC50	8.31	8.31	4.9	1
Unchecked CHEMBL612545	IC50	7.94	7.94	11.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
LoVo	IC50	=	0.7	nM	9.15	Antiproliferative activity against human LoVo cells assessed as inhibition of ce...	33611191
MCF7	IC50	=	0.9	nM	9.05	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	33611191
A549	IC50	=	2.3	nM	8.64	Antiproliferative activity against human A549 cells assessed as inhibition of ce...	33611191
BALB/3T3	IC50	=	4.9	nM	8.31	Cytotoxicity against mouse BALB/3T3 cells assessed as inhibition of cell growth ...	33611191
Unchecked	IC50	=	11.6	nM	7.94	Antiproliferative activity against human Lovo/DX cells assessed as inhibition of...	33611191

PubMed	DOI	Target Context	# Activities
33611191	10.1016/j.ejmech.2021.113282	Unchecked	3
33611191	10.1016/j.ejmech.2021.113282	ADMET	2
33611191	10.1016/j.ejmech.2021.113282	LoVo	1
33611191	10.1016/j.ejmech.2021.113282	A549	1
33611191	10.1016/j.ejmech.2021.113282	MCF7	1
33611191	10.1016/j.ejmech.2021.113282	BALB/3T3	1

Data from ChEMBL 36 via Core Engine