Compound Detail
CHEMBL4060777
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NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)S2)cc1
Basic Information
| ChEMBL ID | CHEMBL4060777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYTBMDUZQWLZPT-NXVVXOECSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.4
MW (Da)
2.22
ALogP
6
HBA
3
HBD
130.7
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.39 | 7.39 | 40.7 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.1 | 7.1 | 79.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.8 | 6.8 | 157.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.44 | 5.44 | 3603.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 40.7 | nM | 7.39 | Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 7 | Ki | = | 79.3 | nM | 7.1 | Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 2 | Ki | = | 157.4 | nM | 6.8 | Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... | 28109946 |
| Carbonic anhydrase 1 | Ki | = | 3603.7 | nM | 5.44 | Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior... | 28109946 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 1 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 2 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 4 | 1 |
| 28109946 | 10.1016/j.ejmech.2017.01.017 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine