Compound Detail
CHEMBL228910
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Basic Information
| ChEMBL ID | CHEMBL228910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQYHDNQXPJKICE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.9
MW (Da)
2.93
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.37
IC50 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.37 | 7.37 | 42.8 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.27 | 7.27 | 53.8 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 42.84 | nM | 7.37 | Binding affinity to human CA2 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| Carbonic anhydrase 1 | Ki | = | 53.75 | nM | 7.27 | Binding affinity to human CA1 assessed as inhibition constant using 4-nitropheny... | 33121862 |
| No relevant target | IC50 | = | 24000.0 | nM | 4.62 | DPPH radical scavenging activity | 17602526 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17602526 | 10.1021/np070061b | No relevant target | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 1 | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine