Compound Detail
CHEMBL384572
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Basic Information
| ChEMBL ID | CHEMBL384572 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEMZUVPZULSARW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
331.7
MW (Da)
1.83
ALogP
5
HBA
3
HBD
104.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.23
IC50 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.23 | 7.23 | 58.8 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| Glutamate receptor ionotropic, AMPA CHEMBL2093871 | Ki | 4.35 | 4.35 | 45000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.28 | 4.28 | 52000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 58.8 | nM | 7.23 | Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... | 28658574 |
| Carbonic anhydrase 12 | Ki | = | 101.0 | nM | 7.0 | Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... | 28658574 |
| Glutamate receptor ionotropic, AMPA | Ki | = | 45000.0 | nM | 4.35 | Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptic membrane | 17004715 |
| Unchecked | IC50 | = | 52000.0 | nM | 4.28 | 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 | Glutamate receptor ionotropic, AMPA | 1 |
| 17004715 | 10.1021/jm0604880 | Glutamate NMDA receptor | 1 |
| 17004715 | 10.1021/jm0604880 | Unchecked | 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