Compound Detail
CHEMBL52550
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NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL52550 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNASCDCRNFSTMP-ROUUACIJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
520.0
MW (Da)
0.86
ALogP
6
HBA
5
HBD
184.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 1 | Ki | = | 27.0 | nM | 7.57 | Binding affinity against human carbonic anhydrase I (hCA I) | 11425561 |
| Carbonic anhydrase 2 | Ki | = | 38.0 | nM | 7.42 | Binding affinity against human carbonic anhydrase II (hCA -II) | 11425561 |
| Carbonic anhydrase 4 | Ki | = | 45.0 | nM | 7.35 | 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