Compound Detail
CHEMBL180323
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Basic Information
| ChEMBL ID | CHEMBL180323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIDAHYHCQJXNTD-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
215.2
MW (Da)
-1.06
ALogP
4
HBA
3
HBD
115.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.91 | 6.91 | 124.0 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.76 | 6.76 | 175.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.53 | 5.53 | 2950.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 124.0 | nM | 6.91 | Inhibitory activity against Carbonic anhydrase II | 15771455 |
| Carbonic anhydrase 2 | Ki | = | 124.0 | nM | 6.91 | Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stop... | 22370338 |
| Carbonic anhydrase 9 | Ki | = | 175.0 | nM | 6.76 | Inhibitory activity against Carbonic anhydrase IX | 15771455 |
| Carbonic anhydrase 9 | Ki | = | 175.0 | nM | 6.76 | Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mi... | 22370338 |
| Carbonic anhydrase 1 | Ki | = | 2950.0 | nM | 5.53 | Inhibitory activity against Carbonic anhydrase I | 15771455 |
| Carbonic anhydrase 1 | Ki | = | 2950.0 | nM | 5.53 | Inhibition of human cloned carbonic anhydrase 1 preincubated for 15 mins by stop... | 22370338 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 1 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 2 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 9 | 1 |
| 22370338 | 10.1016/j.bmc.2012.01.052 | Carbonic anhydrase 1 | 1 |
| 22370338 | 10.1016/j.bmc.2012.01.052 | Carbonic anhydrase 2 | 1 |
| 22370338 | 10.1016/j.bmc.2012.01.052 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine