Compound Detail
CHEMBL4447505
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Basic Information
| ChEMBL ID | CHEMBL4447505 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROYDNDHSEWMZDS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
1.37
ALogP
6
HBA
3
HBD
144.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 7.22 | 7.22 | 60.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.85 | 6.85 | 142.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | IC50 | = | 60.46 | nM | 7.22 | Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior... | 30746068 |
| Carbonic anhydrase 2 | IC50 | = | 142.48 | nM | 6.85 | Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia co... | 30746068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 2 | 1 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 1 | 1 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine