Compound Detail
CHEMBL2113026
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=C(C)[C@@H]1CC[C@]2(COS(N)(=O)=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OS(N)(=O)=O)C(C)(C)C5CC[C@]43C)C12
Basic Information
| ChEMBL ID | CHEMBL2113026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFMJBCDUMLVZJM-WFTXBCGFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
600.9
MW (Da)
5.45
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.83 | 7.83 | 14.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.97 | 6.97 | 108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 14.7 | nM | 7.83 | Inhibitory activity against cytosolic human carbonic anhydrase II | 15664816 |
| Carbonic anhydrase 9 | Ki | = | 28.0 | nM | 7.55 | Inhibitory activity against membrane bound tumor associated human carbonic anhyd... | 15664816 |
| Carbonic anhydrase 1 | Ki | = | 108.0 | nM | 6.97 | Inhibitory activity against cytosolic human carbonic anhydrase I | 15664816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 1 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 2 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 9 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine