Compound Detail
CHEMBL436936
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Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CCSSCCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
Basic Information
| ChEMBL ID | CHEMBL436936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFMCGFGEHHNOOT-KAVGSWPWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
-1.71
ALogP
14
HBA
2
HBD
214.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.38 | 7.38 | 42.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 9.3 | nM | 8.03 | Inhibition of human recombinant carbonic anhydrase 9 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 1 | Ki | = | 41.0 | nM | 7.39 | Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase... | 16942027 |
| Carbonic anhydrase 2 | Ki | = | 42.0 | nM | 7.38 | Inhibition of human recombinant carbonic anhydrase 2 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