Compound Detail
CHEMBL4555212
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Basic Information
| ChEMBL ID | CHEMBL4555212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIXSTQCTLIYDOD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
-1.56
ALogP
9
HBA
3
HBD
167.5
PSA (Ų)
0.29
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.34 | 7.34 | 45.4 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.19 | 7.19 | 64.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.13 | 7.13 | 74.7 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.78 | 5.78 | 1676.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 45.4 | nM | 7.34 | Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 12 | Ki | = | 64.3 | nM | 7.19 | Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by s... | 31718943 |
| Carbonic anhydrase 2 | Ki | = | 74.7 | nM | 7.13 | Inhibition of recombinant human carbonic anhydrase-2 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 1 | Ki | = | 1676.8 | nM | 5.78 | Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by st... | 31718943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 1 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 2 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 9 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine