Compound Detail
CHEMBL2325976
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CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)N(CC)[C@H]2CN(CCCOC)S(=O)(=O)C3SC(S(N)(=O)=O)=CC32)[C@@H](O)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL2325976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSMYZBYTIIQVMC-LNEVYKPISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
722.0
MW (Da)
2.68
ALogP
10
HBA
4
HBD
187.8
PSA (Ų)
0.11
QED
1
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | 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 | = | 5.012 | nM | 8.3 | Inhibition of human recombinant carbonic anhydrase 2 by dansylamide (DNSA) compe... | 23317571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23317571 | 10.1016/j.bmcl.2012.12.058 | Prostaglandin F2-alpha receptor | 1 |
| 23317571 | 10.1016/j.bmcl.2012.12.058 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine