Compound Detail

CHEMBL3786477

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NS(=O)(=O)c1cccc(/N=C2\C(=O)Nc3ccc(OC(F)(F)F)cc32)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786477
Phase	Preclinical
Structure Type	MOL
InChI Key	VHMRTDMHGBJAOX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

385.3

MW (Da)

2.31

ALogP

HBA

HBD

110.8

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase CHEMBL6185	Ki	7.27	7.27	53.5	1
Carbonic anhydrase CHEMBL5337	Ki	7.06	7.06	88.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.32	6.32	484.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.27	6.27	539.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase	Ki	=	53.5	nM	7.27	Inhibition of recombinant Candida glabrata beta carbonic anhydrase NCE103 expres...	26951893
Carbonic anhydrase	Ki	=	88.0	nM	7.06	Inhibition of recombinant Candida albicans beta carbonic anhydrase NCE103 expres...	26951893
Carbonic anhydrase 2	Ki	=	484.0	nM	6.32	Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia co...	26951893
Carbonic anhydrase 1	Ki	=	539.0	nM	6.27	Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia co...	26951893

PubMed	DOI	Target Context	# Activities
26951893	10.1016/j.bmc.2016.02.036	Unchecked	3
26951893	10.1016/j.bmc.2016.02.036	Carbonic anhydrase	2
26951893	10.1016/j.bmc.2016.02.036	Carbonic anhydrase 1	1
26951893	10.1016/j.bmc.2016.02.036	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine