Compound Detail
CHEMBL4860722
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Basic Information
| ChEMBL ID | CHEMBL4860722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TZENZVMDGYSHOM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
375.5
MW (Da)
2.36
ALogP
4
HBA
3
HBD
101.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.09 | 7.09 | 81.6 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.06 | 7.06 | 86.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.04 | 7.04 | 90.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.06 | 6.06 | 862.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 81.6 | nM | 7.09 | Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopp... | 33721499 |
| Carbonic anhydrase 7 | Ki | = | 86.6 | nM | 7.06 | Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stoppe... | 33721499 |
| Carbonic anhydrase 2 | Ki | = | 90.3 | nM | 7.04 | Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stoppe... | 33721499 |
| Carbonic anhydrase 1 | Ki | = | 862.1 | nM | 6.06 | Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stoppe... | 33721499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33721499 | 10.1021/acs.jmedchem.0c01889 | Carbonic anhydrase 1 | 1 |
| 33721499 | 10.1021/acs.jmedchem.0c01889 | Carbonic anhydrase 2 | 1 |
| 33721499 | 10.1021/acs.jmedchem.0c01889 | Carbonic anhydrase 7 | 1 |
| 33721499 | 10.1021/acs.jmedchem.0c01889 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine