Compound Detail
CHEMBL5193766
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CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5193766 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYWJNFIRGANFOA-GKRYNVPLSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
994.3
MW (Da)
8.20
ALogP
10
HBA
2
HBD
157.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.85 | 9.85 | 0.1 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 9.85 | 9.85 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.14 | nM | 9.85 | Antiviral activity against HIV 1 | 33751981 |
| Human immunodeficiency virus 2 | EC50 | = | 0.14 | nM | 9.85 | Antiviral activity against HIV 2 | 33751981 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33751981 | 10.1016/j.ejmech.2021.113380 | Human immunodeficiency virus 1 | 1 |
| 33751981 | 10.1016/j.ejmech.2021.113380 | Human immunodeficiency virus 2 | 1 |
| 33751981 | 10.1016/j.ejmech.2021.113380 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine