Compound Detail
CHEMBL3350210
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CC[C@H](C)[C@H](NC(=O)[C@@H](C(C)C)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CN)C(=O)NCc1ccccn1
Basic Information
| ChEMBL ID | CHEMBL3350210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBSOHDSAEHUAAU-MTYIGEEXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
684.9
MW (Da)
1.09
ALogP
9
HBA
8
HBD
224.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease CHEMBL243 | IC50 | 7.61 | 7.61 | 24.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 protease | IC50 | = | 24.77 | nM | 7.61 | Inhibitory potency against HIV-1 protease | 8277496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277496 | 10.1021/jm00078a003 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine