Compound Detail
CHEMBL5171860
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Basic Information
| ChEMBL ID | CHEMBL5171860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSIDRCLLZRECGD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5221255 |
| Active Moiety | CHEMBL5221255 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
1.14
ALogP
6
HBA
2
HBD
99.9
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.69 | 7.69 | 20.3 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 7.11 | 7.11 | 77.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.07 | 7.07 | 84.9 | 1 |
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 7.05 | 7.05 | 89.5 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.54 | 6.54 | 290.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.2 | nM | 8.14 | Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 9 | Ki | = | 20.3 | nM | 7.69 | Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 77.9 | nM | 7.11 | Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat... | 36201615 |
| Carbonic anhydrase 1 | Ki | = | 84.9 | nM | 7.07 | Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 5B, mitochondrial | Ki | = | 89.5 | nM | 7.05 | Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat... | 36201615 |
| Carbonic anhydrase 4 | Ki | = | 290.8 | nM | 6.54 | Inhibition of human recombinant CA4 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