Compound Detail
CHEMBL5206696
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Basic Information
| ChEMBL ID | CHEMBL5206696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICGMHRGRBDFTOT-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
2.63
ALogP
7
HBA
1
HBD
145.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.11
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 7.11 | 7.11 | 77.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.96 | 6.96 | 110.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.46 | 6.46 | 349.7 | 1 |
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 6.41 | 6.41 | 386.6 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.01 | 6.01 | 971.8 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.21 | 5.21 | 6144.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 77.5 | nM | 7.11 | Inhibition of human recombinant CA5A assessed as inhibition constant pre-incubat... | 36201615 |
| Carbonic anhydrase 9 | Ki | = | 110.6 | nM | 6.96 | Inhibition of human recombinant CA9 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 2 | Ki | = | 349.7 | nM | 6.46 | Inhibition of human recombinant CA2 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 5B, mitochondrial | Ki | = | 386.6 | nM | 6.41 | Inhibition of human recombinant CA5B assessed as inhibition constant pre-incubat... | 36201615 |
| Carbonic anhydrase 1 | Ki | = | 971.8 | nM | 6.01 | Inhibition of human recombinant CA1 assessed as inhibition constant pre-incubate... | 36201615 |
| Carbonic anhydrase 4 | Ki | = | 6144.0 | nM | 5.21 | 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