Compound Detail

CHEMBL3823931

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CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3823931
Phase	Preclinical
Structure Type	MOL
InChI Key	AWOPBSAJHCUSAS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

283.4

MW (Da)

3.51

ALogP

HBA

HBD

35.6

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Patatin-like phospholipase domain-containing protein 2 CHEMBL3425391	IC50	6.16	6.16	700.0	1
Patatin-like phospholipase domain-containing protein 2 CHEMBL3822353	IC50	6.16	6.16	700.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.79	5.79	1613.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Patatin-like phospholipase domain-containing protein 2	IC50	=	700.0	nM	6.16	Inhibition of ATGL (unknown origin) overexpressed in Escherichia coli XL-1 cells...	27155760
Patatin-like phospholipase domain-containing protein 2	IC50	=	700.0	nM	6.16	Inhibition of recombinant murine ATGL expressed in Escherichia coli XL-1 lysates	32690265
Histone deacetylase 6	IC50	=	1613.0	nM	5.79	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-

PubMed	DOI	Target Context	# Activities
32690265	10.1016/j.bmc.2020.115610	Unchecked	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
32690265	10.1016/j.bmc.2020.115610	Patatin-like phospholipase domain-containing protein 2	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
27155760	10.1016/j.ejmech.2016.04.021	Patatin-like phospholipase domain-containing protein 2	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1

Data from ChEMBL 36 via Core Engine