Compound Detail
CHEMBL2047814
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Basic Information
| ChEMBL ID | CHEMBL2047814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQNKTKMEJUJUJM-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
422.2
MW (Da)
2.95
ALogP
4
HBA
3
HBD
110.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase CHEMBL6185 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Carbonic anhydrase CHEMBL5337 | Ki | 7.08 | 7.08 | 84.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.19 | 6.19 | 641.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.86 | 5.86 | 1390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase | Ki | = | 5.0 | nM | 8.3 | Inhibition of recombinant full length Candida glabrata NCE103 expressed in Esche... | 23511020 |
| Carbonic anhydrase 12 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human carbonic anhydrase 12 preincubated for 15 mins measured for ... | 22721713 |
| Carbonic anhydrase 9 | Ki | = | 9.0 | nM | 8.05 | Inhibition of human carbonic anhydrase 9 preincubated for 15 mins measured for 1... | 22721713 |
| Carbonic anhydrase | Ki | = | 84.0 | nM | 7.08 | Inhibition of recombinant full length Candida albicans NCE103 expressed in Esche... | 23511020 |
| Unchecked | Ki | = | 125.0 | nM | 6.9 | Inhibition of Cryptococcus neoformans Can2 expressed in Candida albicans RH1 pre... | 23511020 |
| Carbonic anhydrase 2 | Ki | = | 641.0 | nM | 6.19 | Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1... | 22721713 |
| Carbonic anhydrase 1 | Ki | = | 1390.0 | nM | 5.86 | Inhibition of human carbonic anhydrase 1 preincubated for 15 mins measured for 1... | 22721713 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23511020 | 10.1016/j.bmcl.2013.02.092 | Carbonic anhydrase | 2 |
| 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 |
| 23511020 | 10.1016/j.bmcl.2013.02.092 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine