Compound Detail
CHEMBL4441461
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NS(=O)(=O)c1ccc(-n2nnc(C(=O)N/N=C(/CC(=O)c3ccccn3)C(F)(F)F)c2-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4441461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSOFZCSTAVDIHU-COEJQBHMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
2.90
ALogP
9
HBA
2
HBD
162.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 9.15 | 9.15 | 0.7 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.62 | 7.62 | 24.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 0.7 | nM | 9.15 | Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by st... | 31718943 |
| Carbonic anhydrase 12 | Ki | = | 24.1 | nM | 7.62 | Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by s... | 31718943 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 9 | 1 |
| 31718943 | 10.1016/j.ejmech.2019.111843 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine