Compound Detail
CHEMBL1790291
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1790291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNTHYFBRDWGWNY-YGQHUFLISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
645.7
MW (Da)
-1.03
ALogP
9
HBA
8
HBD
248.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | IC50 | = | 33000.0 | nM | 4.48 | Inhibitory activity against NS3-4A pep protease | 9873421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873421 | 10.1016/s0960-894x(98)00299-6 | NS3 | 1 |
Data from ChEMBL 36 via Core Engine