Compound Detail
CHEMBL4277762
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NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4277762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YKENFXNYSIJFFJ-STBIYBPSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.13
ALogP
6
HBA
2
HBD
91.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.93 | 6.93 | 118.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.71 | 5.71 | 1931.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.12 | 5.12 | 7524.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.02 | 5.02 | 9467.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 118.2 | nM | 6.93 | Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 9 | Ki | = | 1931.7 | nM | 5.71 | Inhibition of human recombinant carbonic anhydrase 9 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 2 | Ki | = | 7524.5 | nM | 5.12 | Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 1 | Ki | = | 9467.2 | nM | 5.02 | Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration p... | 30015076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 1 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 2 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 7 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine