Compound Detail
CHEMBL295605
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=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 | CHEMBL295605 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JXDNUMOTWHZSCB-XMTZKCFKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
702.8
MW (Da)
-1.91
ALogP
10
HBA
9
HBD
277.7
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NS3 CHEMBL1293269 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Hepatitis C virus serine protease, NS3/NS4A CHEMBL2095231 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Human rhinovirus A protease CHEMBL2857 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NS3 | IC50 | = | 28000.0 | nM | 4.55 | Inhibitory activity against NS3-4A pep protease | 9873421 |
| Hepatitis C virus serine protease, NS3/NS4A | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of hepatitis C virus (HCV) NS3 protease. | 9873610 |
| Human rhinovirus A protease | IC50 | = | 28000.0 | nM | 4.55 | Inhibitory concentration against Protease | 10669559 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873421 | 10.1016/s0960-894x(98)00299-6 | NS3 | 1 |
| 9873610 | 10.1016/s0960-894x(98)00480-6 | Hepatitis C virus serine protease, NS3/NS4A | 1 |
| 10669559 | 10.1021/jm990412m | Human rhinovirus A protease | 1 |
Data from ChEMBL 36 via Core Engine