Compound Detail

CHEMBL1084951

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CC(C)(C)C(=O)NCc1ccc(S(N)(=O)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1084951
Phase	Preclinical
Structure Type	MOL
InChI Key	OLVQEUVZKPOXJI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.4

MW (Da)

1.00

ALogP

HBA

HBD

89.3

PSA (Å²)

0.86

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 7 CHEMBL2326	Ki	8.24	8.24	5.8	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.54	7.54	28.6	1
Carbonic anhydrase 14 CHEMBL3510	Ki	7.19	7.19	65.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.47	6.47	339.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 7	Ki	=	5.8	nM	8.24	Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins ...	21506569
Carbonic anhydrase 2	Ki	=	28.6	nM	7.54	Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins ...	21506569
Carbonic anhydrase 14	Ki	=	65.0	nM	7.19	Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins...	21506569
Carbonic anhydrase 1	Ki	=	339.0	nM	6.47	Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins ...	21506569

PubMed	DOI	Target Context	# Activities
20420384	10.1021/jm100170w	Mus musculus	18
21506569	10.1021/jm200209n	Carbonic anhydrase 1	1
21506569	10.1021/jm200209n	Carbonic anhydrase 2	1
21506569	10.1021/jm200209n	Carbonic anhydrase 7	1
21506569	10.1021/jm200209n	Carbonic anhydrase 14	1

Data from ChEMBL 36 via Core Engine