Compound Detail

CHEMBL4474644

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CC(C)(C)OC(=O)N(C1=CC(=O)CCC1)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4474644
Phase	Preclinical
Structure Type	MOL
InChI Key	FNLXCXRTMDGCOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.8

MW (Da)

4.72

ALogP

HBA

HBD

46.6

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome c oxidase subunit 2 CHEMBL6174	IC50	6.04	6.04	915.0	1
Cytochrome c oxidase subunit 1 CHEMBL6011	IC50	4.75	4.75	17800.0	1
No relevant target CHEMBL2362975	IC50	4.37	4.37	42610.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome c oxidase subunit 2	IC50	=	915.0	nM	6.04	Inhibition of recombinant human COX2 assessed as reduction in PGF2alpha incubate...	31445233
Cytochrome c oxidase subunit 1	IC50	=	17800.0	nM	4.75	Inhibition of ovine COX1 assessed as reduction in PGF2alpha incubated for 2 mins...	31445233
No relevant target	IC50	=	42610.0	nM	4.37	Antioxidant activity assessed as DPPH radical scavenging activity incubated for ...	31445233

PubMed	DOI	Target Context	# Activities
31445233	10.1016/j.ejmech.2019.111601	Rattus norvegicus	14
31445233	10.1016/j.ejmech.2019.111601	No relevant target	7
31445233	10.1016/j.ejmech.2019.111601	Cytochrome c oxidase subunit 1	2
31445233	10.1016/j.ejmech.2019.111601	Cytochrome c oxidase subunit 2	2
31445233	10.1016/j.ejmech.2019.111601	Unchecked	1

Data from ChEMBL 36 via Core Engine