Compound Detail
CHEMBL213777
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NS(=O)(=O)c1ccc(NC(=O)CCSSCCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL213777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUBPMDFKKWTYSQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
587.5
MW (Da)
3.03
ALogP
8
HBA
4
HBD
178.5
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 39.0 | nM | 7.41 | Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 1 | Ki | = | 71.0 | nM | 7.15 | Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 9 | Ki | = | 72.0 | nM | 7.14 | Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase... | 16942027 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16942027 | 10.1021/jm060531j | Carbonic anhydrases; II & IX | 1 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrase 9 | 1 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrase 2 | 1 |
| 16942027 | 10.1021/jm060531j | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine