Compound Detail
CHEMBL5565094
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N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL5565094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSUIEUWUPPVSIR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
510.4
MW (Da)
3.41
ALogP
8
HBA
3
HBD
159.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.03 | 7.03 | 93.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.59 | 6.59 | 259.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.22 | 5.22 | 6063.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 5.9 | nM | 8.23 | Inhibition of human CA12 assessed as inhibition constant preincubated for 15 min... | 38810335 |
| Carbonic anhydrase 2 | Ki | = | 93.8 | nM | 7.03 | Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
| Carbonic anhydrase 9 | Ki | = | 259.2 | nM | 6.59 | Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
| Carbonic anhydrase 1 | Ki | = | 6063.0 | nM | 5.22 | Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38810335 | 10.1016/j.ejmech.2024.116527 | Unchecked | 4 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 1 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 2 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 9 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine