Compound Detail

CHEMBL1683469

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CC1(C)C2CC[C@@]1(CS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1683469
Phase	Preclinical
Structure Type	MOL
InChI Key	PJAVYAJQOLCAOO-LRHAYUFXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

1.15

ALogP

HBA

HBD

123.4

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.56

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.56	7.56	27.5	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.17	7.17	67.3	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.98	5.98	1042.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.61	5.61	2459.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 5A, mitochondrial	Ki	=	27.5	nM	7.56	Inhibition of human recombinant CA5A mitochondrial isoform by stopped-flow CO2 h...	21300547
Carbonic anhydrase 5B, mitochondrial	Ki	=	67.3	nM	7.17	Inhibition of human recombinant CA5B mitochondrial isoform by stopped-flow CO2 h...	21300547
Carbonic anhydrase 1	Ki	=	1042.0	nM	5.98	Inhibition of human recombinant CA1 cytosolic isoform by stopped-flow CO2 hydrat...	21300547
Carbonic anhydrase 2	Ki	=	2459.0	nM	5.61	Inhibition of human recombinant CA2 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