Compound Detail
CHEMBL111945
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C[C@@H]1C[C@@H]2[C@@H](OC[C@@H]2OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O1
Basic Information
| ChEMBL ID | CHEMBL111945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GULNVBULBGZNHI-OFBJBTPISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.8
MW (Da)
3.63
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 4.1 | nM | 8.39 | Inhibition of HIV-1 replication in infected MT-4 human T-lymphoid cells. | 8765511 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8765511 | 10.1021/jm960128k | Human immunodeficiency virus 1 | 1 |
| 8765511 | 10.1021/jm960128k | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine