Compound Detail
CHEMBL5081441
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Basic Information
| ChEMBL ID | CHEMBL5081441 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLBRUTADIYBICH-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
319.4
MW (Da)
1.70
ALogP
3
HBA
3
HBD
101.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.53 | 6.53 | 296.3 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.31 | 6.31 | 486.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.88 | 5.88 | 1329.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.3 | nM | 8.89 | Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped... | 34958217 |
| Carbonic anhydrase 1 | Ki | = | 296.3 | nM | 6.53 | Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped... | 34958217 |
| Carbonic anhydrase 12 | Ki | = | 486.8 | nM | 6.31 | Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stoppe... | 34958217 |
| Carbonic anhydrase 9 | Ki | = | 1329.0 | nM | 5.88 | Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped... | 34958217 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34958217 | 10.1021/acs.jmedchem.1c01906 | Carbonic anhydrase 1 | 1 |
| 34958217 | 10.1021/acs.jmedchem.1c01906 | Carbonic anhydrase 2 | 1 |
| 34958217 | 10.1021/acs.jmedchem.1c01906 | Carbonic anhydrase 9 | 1 |
| 34958217 | 10.1021/acs.jmedchem.1c01906 | Carbonic anhydrase 12 | 1 |
| 34958217 | 10.1021/acs.jmedchem.1c01906 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine