Compound Detail

CHEMBL1683475

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Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)C[C@]12CCC(CC1=O)C2(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683475
Phase	Preclinical
Structure Type	MOL
InChI Key	VUWSFOHOCYLFCT-XLJWCVSWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

-0.25

ALogP

HBA

HBD

141.6

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	8.14	8.14	7.3	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.68	7.68	21.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	6.4	6.4	398.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.36	5.36	4382.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 5B, mitochondrial	Ki	=	7.3	nM	8.14	Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 h...	21300547
Carbonic anhydrase 5A, mitochondrial	Ki	=	21.0	nM	7.68	Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 h...	21300547
Carbonic anhydrase 2	Ki	=	398.0	nM	6.4	Inhibition of human recombinant CA2 cytosolic isoform by stopped-flow CO2 hydrat...	21300547
Carbonic anhydrase 1	Ki	=	4382.0	nM	5.36	Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydrat...	21300547

PubMed	DOI	Target Context	# Activities
21300547	10.1016/j.bmcl.2011.01.050	Carbonic anhydrase 1	1
21300547	10.1016/j.bmcl.2011.01.050	Carbonic anhydrase 2	1
21300547	10.1016/j.bmcl.2011.01.050	Carbonic anhydrase 5A, mitochondrial	1
21300547	10.1016/j.bmcl.2011.01.050	Carbonic anhydrase 5B, mitochondrial	1

Data from ChEMBL 36 via Core Engine