Compound Detail

CHEMBL1762663

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CN(C)c1ccc(C(=O)[O-])cc1.[Na+]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1762663
Phase	Preclinical
Structure Type	MOL
InChI Key	RNXMNXNEZOUMQV-UHFFFAOYSA-M
Parent Compound	CHEMBL112322
Active Moiety	CHEMBL112322

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

165.2

MW (Da)

1.45

ALogP

HBA

HBD

40.5

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.89	6.085	130.0	2
Carbonic anhydrase 2 CHEMBL205	Ki	5.48	5.48	3330.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.41	5.41	3940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	130.0	nM	6.89	Inhibition of Cryptococcus neoformans Can2 beta-carbonic anhydrase by stopped fl...	21402476
Carbonic anhydrase 2	Ki	=	3330.0	nM	5.48	Inhibition of human cytosolic carbonic anhydrase 2 by stopped flow CO2 hydration...	21402476
Carbonic anhydrase 1	Ki	=	3940.0	nM	5.41	Inhibition of human cytosolic carbonic anhydrase 1 by stopped flow CO2 hydration...	21402476
Unchecked	Ki	=	5200.0	nM	5.28	Inhibition of Candida albicans Nce103 beta-carbonic anhydrase by stopped flow CO...	21402476

PubMed	DOI	Target Context	# Activities
21402476	10.1016/j.bmcl.2011.02.057	Unchecked	4
21402476	10.1016/j.bmcl.2011.02.057	Carbonic anhydrase 1	1
21402476	10.1016/j.bmcl.2011.02.057	Carbonic anhydrase 2	1

Data from ChEMBL 36 via Core Engine