Compound Detail
CHEMBL4850250
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Basic Information
| ChEMBL ID | CHEMBL4850250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXVNVBAOGBNUED-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
1.24
ALogP
6
HBA
3
HBD
127.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.96 | 7.96 | 10.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.68 | 7.68 | 20.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.23 | 7.23 | 59.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.34 | 6.34 | 457.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 10.9 | nM | 7.96 | Inhibition of recombinant human CA7 pre-incubated for 15 mins measured by stoppe... | 33721499 |
| Carbonic anhydrase 12 | Ki | = | 20.7 | nM | 7.68 | Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by stopp... | 33721499 |
| Carbonic anhydrase 2 | Ki | = | 59.4 | nM | 7.23 | Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stoppe... | 33721499 |
| Carbonic anhydrase 1 | Ki | = | 457.2 | nM | 6.34 | 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 | Mus musculus | 8 |
| 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