Compound Detail
CHEMBL2326217
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CCN(C(=O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O)[C@H]1C[C@H](C)S(=O)(=O)C2SC(S(N)(=O)=O)=CC21
Basic Information
| ChEMBL ID | CHEMBL2326217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXINIBSRVLYPQQ-WGCIGRGNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
606.8
MW (Da)
1.34
ALogP
9
HBA
4
HBD
192.4
PSA (Ų)
0.15
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.3 | 7.3 | 50.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 50.12 | nM | 7.3 | 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