Compound Detail
CHEMBL3408993
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NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(-[n+]3ccccc3)cc2)s1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL3408993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PINIWKKIOHMJTQ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL3558986 |
| Active Moiety | CHEMBL3558986 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
0.26
ALogP
7
HBA
2
HBD
136.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Carbonic anhydrase CHEMBL2096971 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.2 | nM | 9.7 | Inhibition of human carbonic anhydrase 2 | 25553540 |
| Carbonic anhydrase | Ki | = | 2.0 | nM | 8.7 | Inhibition of bovine carbonic anhydrase 5 | 25553540 |
| Carbonic anhydrase 1 | Ki | = | 3.0 | nM | 8.52 | Inhibition of human carbonic anhydrase 1 | 25553540 |
| Carbonic anhydrase 9 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human carbonic anhydrase 9 | 25553540 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25553540 | 10.1016/j.ejmech.2014.12.035 | Carbonic anhydrase 9 | 1 |
| 25553540 | 10.1016/j.ejmech.2014.12.035 | Carbonic anhydrase | 1 |
| 25553540 | 10.1016/j.ejmech.2014.12.035 | Carbonic anhydrase 2 | 1 |
| 25553540 | 10.1016/j.ejmech.2014.12.035 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine