Compound Detail
CHEMBL5202526
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COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)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 | CHEMBL5202526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGDYDLLLKOBJEX-BCRBLDSWSA-N |
2
Targets
5
Activities
3
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
820.8
MW (Da)
3.49
ALogP
8
HBA
2
HBD
140.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.46
Kd 2 meas. best 5.11
EC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.24 | 6.24 | 570.0 | 1 |
| Structural capsid protein CHEMBL2366504 | IC50 | 5.46 | 5.02 | 3470.0 | 2 |
| Structural capsid protein CHEMBL2366504 | Kd | 5.11 | 5.075 | 7790.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1619.6 | mL.min-1.kg-1 | Homo sapiens |
| CL | 1799.6 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.01333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 570.0 | nM | 6.24 | Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... | 34592608 |
| Structural capsid protein | IC50 | = | 3470.0 | nM | 5.46 | Displacement of NUP153 peptide from HIV1 capsid protein by surface plasmon reson... | 34592608 |
| Structural capsid protein | Kd | = | 7790.0 | nM | 5.11 | Binding affinity to HIV1 capsid protein monomer assessed as dissociation constan... | 34592608 |
| Structural capsid protein | Kd | = | 9040.0 | nM | 5.04 | Binding affinity to HIV1 capsid protein hexamer assessed as dissociation constan... | 34592608 |
| Structural capsid protein | IC50 | = | 26310.0 | nM | 4.58 | Displacement of CPSF6 peptide from HIV1 capsid protein by surface plasmon resona... | 34592608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34592608 | 10.1016/j.ejmech.2021.113848 | ADMET | 8 |
| 34592608 | 10.1016/j.ejmech.2021.113848 | Structural capsid protein | 5 |
| 34592608 | 10.1016/j.ejmech.2021.113848 | Human immunodeficiency virus 1 | 4 |
| 34592608 | 10.1016/j.ejmech.2021.113848 | MT4 | 1 |
| 34592608 | 10.1016/j.ejmech.2021.113848 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine