Compound Detail
CHEMBL505415
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CC(=O)OC[C@H]1O[C@@H](On2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL505415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIMMLOSBIAMYRJ-AREVGRJGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
627.6
MW (Da)
-1.63
ALogP
16
HBA
2
HBD
243.6
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.12 | 7.12 | 76.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 76.0 | nM | 7.12 | Inhibition of human carbonic anhydrase 9 by stopped flow technique | 18348513 |
| Carbonic anhydrase 2 | Ki | = | 470.0 | nM | 6.33 | Inhibition of human carbonic anhydrase 2 by stopped flow technique | 18348513 |
| Carbonic anhydrase 1 | Ki | = | 8700.0 | nM | 5.06 | Inhibition of human carbonic anhydrase 1 by stopped flow technique | 18348513 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18348513 | 10.1021/jm701526d | Unchecked | 2 |
| 18348513 | 10.1021/jm701526d | Carbonic anhydrase 1 | 1 |
| 18348513 | 10.1021/jm701526d | Carbonic anhydrase 2 | 1 |
| 18348513 | 10.1021/jm701526d | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine