Compound Detail

CHEMBL476937

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NS(=O)(=O)Oc1ccc2c(c1)S(=O)(=O)C(CC1CCCCCC1)=C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476937
Phase	Preclinical
Structure Type	MOL
InChI Key	BIASYWBGUYOWJR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.5

MW (Da)

2.76

ALogP

HBA

HBD

103.5

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

Ki 12 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	7.89	7.89	13.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	7.89	7.89	13.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.85	7.85	14.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.75	7.75	18.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.75	7.75	18.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	7.72	7.72	19.0	1
Carbonic anhydrase 13 CHEMBL2186	Ki	7.18	7.18	66.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	6.18	6.18	654.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	6.17	6.17	682.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.08	6.08	842.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	13.0	nM	7.89	Inhibition of human cloned CA12 catalytic domain by stopped-flow CO2 hydration m...	18640037
Carbonic anhydrase 14	Ki	=	13.0	nM	7.89	Inhibition of human cloned CA14 by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 2	Ki	=	14.0	nM	7.85	Inhibition of human cloned CA2 by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 5B, mitochondrial	Ki	=	18.0	nM	7.75	Inhibition of human cloned CA5B by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 9	Ki	=	18.0	nM	7.75	Inhibition of human cloned CA9 catalytic domain by stopped-flow CO2 hydration me...	18640037
Carbonic anhydrase 7	Ki	=	19.0	nM	7.72	Inhibition of human cloned CA7 by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 13	Ki	=	66.0	nM	7.18	Inhibition of mouse CA13 by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 6	Ki	=	654.0	nM	6.18	Inhibition of human cloned CA6 by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 5A, mitochondrial	Ki	=	682.0	nM	6.17	Inhibition of human cloned CA5A by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 4	Ki	=	842.0	nM	6.08	Inhibition of human cloned CA4 by stopped-flow CO2 hydration method	18640037
Carbonic anhydrase 1	Ki	=	3600.0	nM	5.44	Inhibition of human cloned CA1 by stopped-flow CO2 hydration method	18640037

PubMed	DOI	Target Context	# Activities
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 1	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 2	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 3	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 4	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 5A, mitochondrial	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 5B, mitochondrial	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 6	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 7	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 9	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 12	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 13	1
18640037	10.1016/j.bmcl.2008.06.105	Carbonic anhydrase 14	1

Data from ChEMBL 36 via Core Engine