Compound Detail
CHEMBL4449836
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Basic Information
| ChEMBL ID | CHEMBL4449836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KAFRAVCUIRHYFC-UTUOFQBUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
301.3
MW (Da)
-0.70
ALogP
6
HBA
4
HBD
116.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.05 | 5.05 | 8850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 340.0 | nM | 6.47 | Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing ... | 27423482 |
| Carbonic anhydrase 1 | Ki | = | 8850.0 | nM | 5.05 | Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing ... | 27423482 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 9 | 1 |
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 2 | 1 |
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 1 | 1 |
| 27423482 | 10.1016/j.bmcl.2016.07.015 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine