Compound Detail
CHEMBL431112
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NS(=O)(=O)c1nnc(NC(=O)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
Basic Information
| ChEMBL ID | CHEMBL431112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JIADIKISVDGGIN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
758.8
MW (Da)
-4.95
ALogP
18
HBA
8
HBD
369.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.9 | 6.9 | 125.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.0 | nM | 9.0 | Inhibitory activity against Human carbonic anhydrase II | 11906288 |
| Carbonic anhydrase 4 | Ki | = | 10.0 | nM | 8.0 | Inhibitory activity against bovine carbonic anhydrase IV | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 125.0 | nM | 6.9 | Inhibitory activity against Human carbonic anhydrase I | 11906288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906288 | 10.1021/jm0108202 | No relevant target | 2 |
| 11906288 | 10.1021/jm0108202 | ADMET | 2 |
| 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