Compound Detail
CHEMBL1085033
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Basic Information
| ChEMBL ID | CHEMBL1085033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRAQKUJCOXKVHG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
270.4
MW (Da)
1.71
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.03 | 8.03 | 9.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.99 | 7.99 | 10.3 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.11 | 7.11 | 78.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 9.4 | nM | 8.03 | Inhibition of human carbonic anhydrase 1 preincubated with compound for 15 mins ... | 21506569 |
| Carbonic anhydrase 2 | Ki | = | 10.3 | nM | 7.99 | Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins ... | 21506569 |
| Carbonic anhydrase 7 | Ki | = | 54.0 | nM | 7.27 | Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins ... | 21506569 |
| Carbonic anhydrase 14 | Ki | = | 78.0 | nM | 7.11 | Inhibition of human carbonic anhydrase 14 preincubated with compound for 15 mins... | 21506569 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20420384 | 10.1021/jm100170w | Mus musculus | 37 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 1 | 1 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 2 | 1 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 7 | 1 |
| 21506569 | 10.1021/jm200209n | Carbonic anhydrase 14 | 1 |
| 21506569 | 10.1021/jm200209n | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine