Compound Detail
CHEMBL168778
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Basic Information
| ChEMBL ID | CHEMBL168778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAXPQAODVUNKFW-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
217.2
MW (Da)
0.21
ALogP
4
HBA
2
HBD
115.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.89
Kd 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.89 | 6.5667 | 13.0 | 3 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Kd | 6.0 | 5.91 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 13.0 | nM | 7.89 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase II (hCA II... | 12617903 |
| Carbonic anhydrase 1 | Ki | = | 18.0 | nM | 7.75 | Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I),... | 12617903 |
| Carbonic anhydrase 2 | Ki | = | 892.0 | nM | 6.05 | Inhibition of human CA2 by carbon dioxide hydration | 16759092 |
| Carbonic anhydrase 2 | Kd | = | 1000.0 | nM | 6.0 | Binding affinity to human CA2 in presence of sodium sulfate and ANS at pH 7.5 by... | 16759092 |
| Carbonic anhydrase 2 | Kd | = | 1500.0 | nM | 5.82 | Binding affinity to human CA2 at pH 7.4 by ThermoFluor assay | 16759092 |
| Carbonic anhydrase 2 | Ki | = | 1740.0 | nM | 5.76 | Inhibition of human CA2 by 4-nitrophenyl acetate hydrolysis | 16759092 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759092 | 10.1021/jm058279n | Carbonic anhydrase 2 | 4 |
| 12617903 | 10.1016/s0960-894x(03)00028-3 | Carbonic anhydrase 1 | 1 |
| 12617903 | 10.1016/s0960-894x(03)00028-3 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine