Compound Detail
CHEMBL183913
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Basic Information
| ChEMBL ID | CHEMBL183913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGAFGUJHKUYKIM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
201.2
MW (Da)
-0.36
ALogP
4
HBA
2
HBD
89.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 11.0 | nM | 7.96 | Ki value against human carbonic anhydrase XII (hCA XII) | 15686894 |
| Carbonic anhydrase 2 | Ki | = | 300.0 | nM | 6.52 | Ki value against human carbonic anhydrase II (hCA II) | 15686894 |
| Carbonic anhydrase 1 | Ki | = | 28000.0 | nM | 4.55 | Ki value against human carbonic anhydrase I (hCA I) | 15686894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Carbonic anhydrase 1 | 1 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Carbonic anhydrase 2 | 1 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Carbonic anhydrase 12 | 1 |
| 15686894 | 10.1016/j.bmcl.2004.12.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine