Compound Detail
CHEMBL4739913
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Basic Information
| ChEMBL ID | CHEMBL4739913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZWSZGVTKNYBGX-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
0.70
ALogP
6
HBA
2
HBD
115.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 9.44 | 9.44 | 0.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.28 | 8.49 | 0.5 | 2 |
| Unchecked CHEMBL612545 | Ki | 8.01 | 8.01 | 9.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.8 | 7.8 | 15.7 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.2 | 7.2 | 62.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 0.36 | nM | 9.44 | Inhibition of recombinant human CA4 expressed in Escherichia coli BL21 preincuba... | 33085484 |
| Carbonic anhydrase 2 | Ki | = | 0.53 | nM | 9.28 | Inhibition of recombinant human CA2 expressed in Escherichia coli BL21 preincuba... | 33085484 |
| Unchecked | Ki | = | 9.8 | nM | 8.01 | Inhibition of His-tagged recombinant Neisseria gonorrhoeae alpha carbonic anhydr... | 36655133 |
| Carbonic anhydrase 9 | Ki | = | 15.7 | nM | 7.8 | Inhibition of recombinant human CA9 expressed in Escherichia coli BL21 preincuba... | 33085484 |
| Carbonic anhydrase 2 | Ki | = | 20.2 | nM | 7.7 | Inhibition of human carbonic anhydrase 2 assessed as inhibition constant by stop... | 36655133 |
| Carbonic anhydrase 1 | Ki | = | 62.8 | nM | 7.2 | Inhibition of recombinant human CA1 expressed in Escherichia coli BL21 preincuba... | 33085484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Enterococcus faecium | 10 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Enterococcus faecalis | 4 |
| 32787141 | 10.1021/acs.jmedchem.0c00734 | Caco-2 | 2 |
| 36655133 | 10.1021/acsmedchemlett.2c00471 | Unchecked | 2 |
| 36655133 | 10.1021/acsmedchemlett.2c00471 | Carbonic anhydrase 2 | 2 |
| 33085484 | 10.1021/acs.jmedchem.0c01390 | Carbonic anhydrase 1 | 1 |
| 33085484 | 10.1021/acs.jmedchem.0c01390 | Carbonic anhydrase 2 | 1 |
| 33085484 | 10.1021/acs.jmedchem.0c01390 | Carbonic anhydrase 4 | 1 |
| 33085484 | 10.1021/acs.jmedchem.0c01390 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine