Compound Detail
CHEMBL52375
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C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL52375 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWAIMSFNOPCDEE-NHYWBVRUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.9
MW (Da)
0.92
ALogP
5
HBA
4
HBD
155.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 36.0 | nM | 7.44 | Binding affinity against human carbonic anhydrase I (hCA I) | 11425561 |
| Carbonic anhydrase 2 | Ki | = | 44.0 | nM | 7.36 | Binding affinity against human carbonic anhydrase II (hCA -II) | 11425561 |
| Carbonic anhydrase 4 | Ki | = | 72.0 | nM | 7.14 | Compound was evaluated for binding affinity against bovine carbonic anhydrase IV... | 11425561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 1 | 1 |
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 2 | 1 |
| 11425561 | 10.1016/s0960-894x(01)00303-1 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine