Compound Detail
CHEMBL140452
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Basic Information
| ChEMBL ID | CHEMBL140452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMVDEWWWQXDCSW-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
402.3
MW (Da)
1.83
ALogP
4
HBA
2
HBD
106.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.17 | 6.17 | 680.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.51 | 5.51 | 3055.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 24.0 | nM | 7.62 | Inhibition of human recombinant carbonic anhydrase II (CA2) | 11087579 |
| Carbonic anhydrase 4 | Ki | = | 680.0 | nM | 6.17 | Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes | 11087579 |
| Carbonic anhydrase 1 | Ki | = | 1390.0 | nM | 5.86 | Inhibition of human recombinant carbonic anhydrase I (CA1) | 11087579 |
| Unchecked | Ki | = | 3055.0 | nM | 5.51 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 18805693 |
| Unchecked | Ki | = | 3055.0 | nM | 5.51 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 25466203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 1 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 2 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 4 | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Unchecked | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Plasmodium falciparum | 1 |
| 25466203 | 10.1016/j.bmcl.2014.10.089 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine