Compound Detail

CHEMBL2331768

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NS(=O)(=O)Nc1ccc(NC(=O)Nc2ccccc2-c2ccccc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2331768
Phase	Preclinical
Structure Type	MOL
InChI Key	TVLLMAWPUQUHII-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

382.4

MW (Da)

3.61

ALogP

HBA

HBD

113.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase CHEMBL6185	Ki	8.17	8.17	6.7	1
Carbonic anhydrase CHEMBL5337	Ki	7.14	7.14	72.0	1
Unchecked CHEMBL612545	Ki	6.83	6.83	148.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase	Ki	=	6.7	nM	8.17	Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche...	23511020
Carbonic anhydrase	Ki	=	72.0	nM	7.14	Inhibition of recombinant full length Candida albicans NCE103 expressed in Esche...	23511020
Unchecked	Ki	=	148.0	nM	6.83	Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre...	23511020

PubMed	DOI	Target Context	# Activities
23511020	10.1016/j.bmcl.2013.02.092	Carbonic anhydrase	2
23206986	10.1016/j.bmc.2012.11.004	Carbonic anhydrase 12	1
23206986	10.1016/j.bmc.2012.11.004	Carbonic anhydrase 9	1
23206986	10.1016/j.bmc.2012.11.004	Carbonic anhydrase 2	1
23206986	10.1016/j.bmc.2012.11.004	Carbonic anhydrase 1	1
23511020	10.1016/j.bmcl.2013.02.092	Unchecked	1

Data from ChEMBL 36 via Core Engine