Compound Detail
CHEMBL5191973
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Basic Information
| ChEMBL ID | CHEMBL5191973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDRSXISLBNGOBW-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
390.4
MW (Da)
2.62
ALogP
6
HBA
1
HBD
136.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.74
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 6.74 | 6.74 | 182.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.48 | 6.48 | 328.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 6.18 | 6.18 | 658.8 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.06 | 6.06 | 862.5 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.34 | 5.34 | 4551.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.06 | 5.06 | 8705.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 5B, mitochondrial | Ki | = | 182.8 | nM | 6.74 | Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat... | 36201615 |
| Carbonic anhydrase 9 | Ki | = | 328.0 | nM | 6.48 | Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 658.8 | nM | 6.18 | Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat... | 36201615 |
| Carbonic anhydrase 2 | Ki | = | 862.5 | nM | 6.06 | Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 4 | Ki | = | 4551.0 | nM | 5.34 | Inhibition of human recombinant CA4 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 1 | Ki | = | 8705.0 | nM | 5.06 | Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubate... | 36201615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Dipeptidyl peptidase 4 | 1 |
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Carbonic anhydrase 1 | 1 |
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Carbonic anhydrase 2 | 1 |
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Carbonic anhydrase 4 | 1 |
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Carbonic anhydrase 5B, mitochondrial | 1 |
| 36201615 | 10.1021/acs.jmedchem.2c01192 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine