Compound Detail
CHEMBL1946086
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Basic Information
| ChEMBL ID | CHEMBL1946086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIFMHYLFHZVFHS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.1
MW (Da)
4.53
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.36 | 5.36 | 4330.0 | 1 |
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 5.28 | 5.28 | 5240.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 5.13 | 5.13 | 7420.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.89 | 4.89 | 12920.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 4330.0 | nM | 5.36 | Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 6 | Ki | = | 5240.0 | nM | 5.28 | Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 4 | Ki | = | 7420.0 | nM | 5.13 | Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 1 | Ki | = | 12920.0 | nM | 4.89 | Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylac... | 22230050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 1 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 2 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 4 | 1 |
| 22230050 | 10.1016/j.bmcl.2011.12.069 | Carbonic anhydrase 6 | 1 |
Data from ChEMBL 36 via Core Engine