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Compound Detail

CHEMBL1085467

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CCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1085467
Phase Preclinical
Structure Type MOL
InChI Key AGVRSARENXIYBU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
1.32
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H16N2O3S
MW 256.33
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.43

Activity Summary

Ki 4 meas. best 7.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.19 7.19 65.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.11 7.11 78.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.47 6.47 339.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.64 5.64 2280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 65.0 nM 7.19 Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 14 Ki = 78.0 nM 7.11 Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins... 21506569
Carbonic anhydrase 2 Ki = 339.0 nM 6.47 Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins ... 21506569
Carbonic anhydrase 1 Ki = 2280.0 nM 5.64 Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins ... 21506569

Literature References

PubMed DOI Target Context # Activities
20420384 10.1021/jm100170w Mus musculus 33
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
21506569 10.1021/jm200209n Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine