Compound Detail
CHEMBL217519
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Basic Information
| ChEMBL ID | CHEMBL217519 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXQOIIKCWXOUFF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
375.7
MW (Da)
1.53
ALogP
6
HBA
4
HBD
141.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.1
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 7.9 | nM | 8.1 | Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... | 28658574 |
| Carbonic anhydrase 12 | Ki | = | 9.6 | nM | 8.02 | Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... | 28658574 |
| Unchecked | IC50 | = | 12900.0 | nM | 4.89 | Displacement of [3H]KA from high affinity KA receptor in rat cortical membrane | 17004715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17004715 | 10.1021/jm0604880 | Unchecked | 2 |
| 17004715 | 10.1021/jm0604880 | Glutamate receptor ionotropic, AMPA | 1 |
| 17004715 | 10.1021/jm0604880 | 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