Compound Detail
CHEMBL2047398
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Basic Information
| ChEMBL ID | CHEMBL2047398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNSNLNCZVCQVAA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
291.1
MW (Da)
0.85
ALogP
6
HBA
2
HBD
118.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.09
IC50 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.01 | 8.01 | 9.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.58 | 6.58 | 260.0 | 1 |
| Glutamate NMDA receptor CHEMBL1907608 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 8.2 | nM | 8.09 | Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... | 28658574 |
| Carbonic anhydrase 9 | Ki | = | 9.7 | nM | 8.01 | Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... | 28658574 |
| Unchecked | Ki | = | 260.0 | nM | 6.58 | Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptical membrane | 22704999 |
| Glutamate NMDA receptor | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]glycine from NMDA receptor in rat cortical synaptical membra... | 22704999 |
| Unchecked | IC50 | = | 7000.0 | nM | 5.16 | Displacement of [3H]kainate from high affinity kainate receptor in rat cortical ... | 22704999 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28658574 | 10.1021/acs.jmedchem.7b00766 | HT-29 | 12 |
| 22704999 | 10.1016/j.ejmech.2012.05.036 | Unchecked | 2 |
| 22704999 | 10.1016/j.ejmech.2012.05.036 | Glutamate NMDA receptor | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 9 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 12 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 1 | 1 |
| 28658574 | 10.1021/acs.jmedchem.7b00766 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine