Compound Detail

CHEMBL513835

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Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513835
Phase	Preclinical
Structure Type	MOL
InChI Key	RYGGOOLZVZYLTL-UHFFFAOYSA-N
Parent Compound	CHEMBL1187651
Active Moiety	CHEMBL1187651

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.0

MW (Da)

3.73

ALogP

HBA

HBD

108.9

PSA (Å²)

0.40

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	8.17	8.17	6.7	1
Unchecked CHEMBL612545	Ki	7.81	7.81	15.4	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	7.6	7.6	25.1	1
Carbonic anhydrase CHEMBL5337	Ki	7.48	7.48	33.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.45	7.45	35.3	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	7.0	7.0	100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	6.7	nM	8.17	Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay	19438226
Unchecked	Ki	=	15.4	nM	7.81	inhibition of Cryptococcus neoformans recombinant Can2 after 15 mins by stopped-...	20299219
Beta-carbonic anhydrase 1	Ki	=	25.1	nM	7.6	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 b...	19438226
Carbonic anhydrase	Ki	=	33.0	nM	7.48	inhibition of Candida albicans recombinant Nce103 after 15 mins by stopped-flow ...	20299219
Carbonic anhydrase 1	Ki	=	35.3	nM	7.45	Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay	19438226
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Ki	=	100.0	nM	7.0	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 b...	19438226

PubMed	DOI	Target Context	# Activities
19438226	10.1021/jm9004016	Carbonic anhydrase 2	1
19438226	10.1021/jm9004016	Carbonic anhydrase 1	1
19438226	10.1021/jm9004016	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	1
19438226	10.1021/jm9004016	Beta-carbonic anhydrase 1	1
19410461	10.1016/j.bmcl.2009.04.068	Carbonic anhydrase 1	1
19410461	10.1016/j.bmcl.2009.04.068	Carbonic anhydrase 2	1
19410461	10.1016/j.bmcl.2009.04.068	Carbonic anhydrase 9	1
19410461	10.1016/j.bmcl.2009.04.068	Carbonic anhydrase 12	1
20299219	10.1016/j.bmcl.2010.02.103	Unchecked	1
20299219	10.1016/j.bmcl.2010.02.103	Carbonic anhydrase	1

Data from ChEMBL 36 via Core Engine