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Compound Detail

CHEMBL104630

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CC(C)CNCCCS(=O)(=O)c1ccc(S(N)(=O)=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104630
Phase Preclinical
Structure Type MOL
InChI Key CMLMIINENSPQKQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.5
MW (Da)
0.80
ALogP
6
HBA
2
HBD
106.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H20N2O4S3
MW 340.49
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 IC50 = 18.0 nM 7.75 Inhibitory activity against human carbonic anhydrase II using pH stat assay 1920359

Literature References

PubMed DOI Target Context # Activities
1920359 10.1021/jm00114a020 Carbonic anhydrase 2 1
1920359 10.1021/jm00114a020 No relevant target 1
1920359 10.1021/jm00114a020 ADMET 1

Data from ChEMBL 36 via Core Engine