Compound Detail
CHEMBL464987
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Basic Information
| ChEMBL ID | CHEMBL464987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVTMBOIHOUULML-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
5.91
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 6 CHEMBL3025 | Ki | 4.76 | 4.76 | 17430.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.67 | 4.67 | 21160.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.56 | 4.56 | 27480.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.46 | 4.46 | 34410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 6 | Ki | = | 17430.0 | nM | 4.76 | Inhibition of human carbonic anhydrase 6 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 2 | Ki | = | 21160.0 | nM | 4.67 | Inhibition of human carbonic anhydrase 2 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 4 | Ki | = | 27480.0 | nM | 4.56 | Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylac... | 22230050 |
| Carbonic anhydrase 1 | Ki | = | 34410.0 | nM | 4.46 | Inhibition of human carbonic anhydrase 1 esterase activity using 4-nitrophenylac... | 22230050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15844965 | 10.1021/np040199j | Aldo-keto reductase family 1 member B1 | 1 |
| 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