Compound Detail
CHEMBL5202680
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COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)C(=O)N(C)c3ccc(OC)cc3)C(=O)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5202680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWAZWKQVLAKXIB-BCRBLDSWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
784.9
MW (Da)
3.21
ALogP
8
HBA
2
HBD
140.8
PSA (Ų)
0.18
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.6 | 5.6 | 2520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 2520.0 | nM | 5.6 | Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... | 34592608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34592608 | 10.1016/j.ejmech.2021.113848 | Human immunodeficiency virus 1 | 2 |
| 34592608 | 10.1016/j.ejmech.2021.113848 | ADMET | 2 |
| 34592608 | 10.1016/j.ejmech.2021.113848 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine