Compound Detail
CHEMBL2047823
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Basic Information
| ChEMBL ID | CHEMBL2047823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSXXTEFWYKBSEK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
399.4
MW (Da)
3.71
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.94 | 6.94 | 115.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.04 | 6.04 | 902.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.98 | 4.98 | 10540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 78.0 | nM | 7.11 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for ... | 22721713 |
| Carbonic anhydrase 9 | Ki | = | 115.0 | nM | 6.94 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 1... | 22721713 |
| Carbonic anhydrase 2 | Ki | = | 902.0 | nM | 6.04 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... | 22721713 |
| Carbonic anhydrase 1 | Ki | = | 10540.0 | nM | 4.98 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 1... | 22721713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22721713 | 10.1016/j.bmcl.2012.05.083 | Carbonic anhydrase 1 | 1 |
| 22721713 | 10.1016/j.bmcl.2012.05.083 | Carbonic anhydrase 2 | 1 |
| 22721713 | 10.1016/j.bmcl.2012.05.083 | Carbonic anhydrase 9 | 1 |
| 22721713 | 10.1016/j.bmcl.2012.05.083 | Carbonic anhydrase 12 | 1 |
| 22721713 | 10.1016/j.bmcl.2012.05.083 | Unchecked | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 12 | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 9 | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 2 | 1 |
| 23206986 | 10.1016/j.bmc.2012.11.004 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine