Compound Detail

CHEMBL3585779

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COc1cccc(OC)c1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3585779
Phase	Preclinical
Structure Type	MOL
InChI Key	DSRVEVDNVDPNPP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

2.53

ALogP

HBA

HBD

103.0

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 10.98

IC50 1 meas. best 10.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	10.98	10.98	0.0	1
Acetylcholinesterase CHEMBL220	IC50	10.57	10.57	0.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	10.34	10.34	0.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	9.98	9.98	0.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	0.0105	nM	10.98	Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis ...	25921269
Acetylcholinesterase	IC50	=	0.02685	nM	10.57	Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis ...	25921269
Carbonic anhydrase 1	Ki	=	0.0459	nM	10.34	Inhibition of esterase activity of carbonic anhydrase 1 in human erythrocytes us...	25921269
Carbonic anhydrase 2	Ki	=	0.1051	nM	9.98	Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes us...	25921269

PubMed	DOI	Target Context	# Activities
25921269	10.1016/j.bmc.2015.04.019	Acetylcholinesterase	2
25921269	10.1016/j.bmc.2015.04.019	Carbonic anhydrase 1	1
25921269	10.1016/j.bmc.2015.04.019	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine