Compound Detail

CHEMBL1672445

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C[C@@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@H](O)[C@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672445
Phase	Preclinical
Structure Type	MOL
InChI Key	UQSFUQLWOVFBKX-CZDOKNLBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

-1.43

ALogP

HBA

HBD

142.1

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	8.14	7.93	7.3	2
Carbonic anhydrase 2 CHEMBL205	Ki	8.0	8.0	10.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.29	6.29	510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	7.3	nM	8.14	Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3	21251841
Carbonic anhydrase 2	Ki	=	10.0	nM	8.0	Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5	21251841
Unchecked	Ki	=	19.0	nM	7.72	Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3	21251841
Carbonic anhydrase 1	Ki	=	510.0	nM	6.29	Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5	21251841

PubMed	DOI	Target Context	# Activities
21251841	10.1016/j.bmc.2010.12.048	Unchecked	2
21251841	10.1016/j.bmc.2010.12.048	Carbonic anhydrase 1	1
21251841	10.1016/j.bmc.2010.12.048	Carbonic anhydrase 2	1
21251841	10.1016/j.bmc.2010.12.048	Brucella suis	1

Data from ChEMBL 36 via Core Engine