Compound Detail
CHEMBL285516
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NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
Basic Information
| ChEMBL ID | CHEMBL285516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJIYCMKWBWEALF-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
859.9
MW (Da)
-5.57
ALogP
20
HBA
9
HBD
409.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.22 | 9.22 | 0.6 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.99 | 6.99 | 102.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.6 | nM | 9.22 | Inhibition of cloned isozyme, human carbonic anhydrase II | 11229775 |
| Carbonic anhydrase 2 | Ki | = | 0.6 | nM | 9.22 | Inhibitory activity against Human carbonic anhydrase II | 11906288 |
| Carbonic anhydrase 4 | Ki | = | 8.0 | nM | 8.1 | Inhibition of cloned isozyme, human carbonic anhydrase IV | 11229775 |
| Carbonic anhydrase 4 | Ki | = | 8.0 | nM | 8.1 | Inhibitory activity against bovine carbonic anhydrase IV | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 102.0 | nM | 6.99 | Inhibition of cloned isozyme, human carbonic anhydrase I | 11229775 |
| Carbonic anhydrase 1 | Ki | = | 102.0 | nM | 6.99 | Inhibitory activity against Human carbonic anhydrase I | 11906288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Carbonic anhydrase 1 | 1 |
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Carbonic anhydrase 2 | 1 |
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Carbonic anhydrase 4 | 1 |
| 11906288 | 10.1021/jm0108202 | Carbonic anhydrase 1 | 1 |
| 11906288 | 10.1021/jm0108202 | Carbonic anhydrase 2 | 1 |
| 11906288 | 10.1021/jm0108202 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine