Compound Detail
CHEMBL181357
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Basic Information
| ChEMBL ID | CHEMBL181357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IUDLFTSIYDSEAU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
248.3
MW (Da)
-1.94
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.06 | 6.06 | 872.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.7 | 5.7 | 2020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 380.0 | nM | 6.42 | Inhibitory activity against cytosolic human carbonic anhydrase II | 15664816 |
| Carbonic anhydrase 1 | Ki | = | 872.0 | nM | 6.06 | Inhibitory activity against cytosolic human carbonic anhydrase I | 15664816 |
| Carbonic anhydrase 9 | Ki | = | 2020.0 | nM | 5.7 | Inhibitory activity against membrane bound tumor associated human carbonic anhyd... | 15664816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine