Compound Detail
CHEMBL5641856
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CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(=O)(=O)C4CC4)nn(CC(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 | CHEMBL5641856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUCNOEVVTZMYMI-GKRYNVPLSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
976.3
MW (Da)
7.90
ALogP
10
HBA
2
HBD
157.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.89
Kd 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Human immunodeficiency virus type 1 Gag protein CHEMBL3556 | Kd | 8.62 | 8.62 | 2.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 130.0 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 0.13 | nM | 9.89 | Antiviral activity against HIV-1 infected in human PBMC | 37393791 |
| Human immunodeficiency virus type 1 Gag protein | Kd | = | 2.4 | nM | 8.62 | Binding affinity to HIV1 Gag assessed as dissociation constant | 37393791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37393791 | 10.1016/j.ejmech.2023.115586 | Human immunodeficiency virus 1 | 1 |
| 37393791 | 10.1016/j.ejmech.2023.115586 | Human immunodeficiency virus type 1 Gag protein | 1 |
| 37393791 | 10.1016/j.ejmech.2023.115586 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine