Compound Detail
CHEMBL3608881
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Basic Information
| ChEMBL ID | CHEMBL3608881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYQZIYUVBIVLDY-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
335.4
MW (Da)
1.53
ALogP
5
HBA
1
HBD
106.5
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 11.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 11.0 | 11.0 | 0.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.37 | 7.37 | 42.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.55 | 5.55 | 2790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.01 | nM | 11.0 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 26160114 |
| Carbonic anhydrase 1 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 26160114 |
| Carbonic anhydrase 9 | Ki | = | 42.5 | nM | 7.37 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 26160114 |
| Carbonic anhydrase 12 | Ki | = | 2790.0 | nM | 5.55 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 26160114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26160114 | 10.1016/j.ejmech.2015.06.022 | Unchecked | 2 |
| 26160114 | 10.1016/j.ejmech.2015.06.022 | Carbonic anhydrase 1 | 1 |
| 26160114 | 10.1016/j.ejmech.2015.06.022 | Carbonic anhydrase 2 | 1 |
| 26160114 | 10.1016/j.ejmech.2015.06.022 | Carbonic anhydrase 9 | 1 |
| 26160114 | 10.1016/j.ejmech.2015.06.022 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine