Compound Detail
CHEMBL3311026
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Basic Information
| ChEMBL ID | CHEMBL3311026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRDFCKONTVQAEC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
3.66
ALogP
5
HBA
1
HBD
109.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.7 | 6.7 | 201.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.58 | 6.58 | 265.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.46 | 6.46 | 344.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 201.0 | nM | 6.7 | Inhibition of recombinant human carbonic anhydrase 12 after 15 mins by stopped f... | 25027802 |
| Carbonic anhydrase 9 | Ki | = | 265.0 | nM | 6.58 | Inhibition of recombinant human carbonic anhydrase 9 after 15 mins by stopped fl... | 25027802 |
| Carbonic anhydrase 1 | Ki | = | 344.0 | nM | 6.46 | Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped fl... | 25027802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25027802 | 10.1016/j.bmc.2014.06.003 | Carbonic anhydrase 9 | 1 |
| 25027802 | 10.1016/j.bmc.2014.06.003 | Carbonic anhydrase 2 | 1 |
| 25027802 | 10.1016/j.bmc.2014.06.003 | Carbonic anhydrase 1 | 1 |
| 25027802 | 10.1016/j.bmc.2014.06.003 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine