Compound Detail
CHEMBL568977
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CC(C)[C@H](NC(=O)CCS(=O)(=O)c1ccncc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CCS(=O)(=O)c1ccncc1)C(C)C
Basic Information
| ChEMBL ID | CHEMBL568977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSZLAZZREONMBF-ZZDDQDSOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
893.1
MW (Da)
1.96
ALogP
12
HBA
6
HBD
250.9
PSA (Ų)
0.06
QED
3
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protease CHEMBL2366517 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protease | IC50 | = | 3.981 | nM | 8.4 | Inhibition of HIV1 protease expressed in Escherichia coli K12 assessed as inhibi... | 19616874 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19616874 | 10.1016/j.ejmech.2009.05.016 | Protease | 1 |
Data from ChEMBL 36 via Core Engine