Compound Detail
CHEMBL75595
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Cc1cc(C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL75595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNLUCKBWVLVJPV-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1179444 |
| Active Moiety | CHEMBL1179444 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
2.00
ALogP
7
HBA
2
HBD
136.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.39 | nM | 9.41 | Inhibition constant evaluated for the inhibition of human CA II (Carbonic anhydr... | 15084132 |
| Carbonic anhydrase 4 | Ki | = | 3.0 | nM | 8.52 | Inhibition constant evaluated for the inhibition of bovine CA IV (Carbonic anhyd... | 15084132 |
| Carbonic anhydrase 1 | Ki | = | 4.0 | nM | 8.4 | Inhibition constant evaluated for the inhibition of human CA I (Carbonic anhydra... | 15084132 |
| Carbonic anhydrase 9 | Ki | = | 5.0 | nM | 8.3 | Inhibition constant evaluated for the inhibition of human CA IX (Carbonic anhydr... | 15084132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 1 | 1 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 2 | 1 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 4 | 1 |
| 15084132 | 10.1021/jm031079w | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine