Compound Detail
CHEMBL4877140
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Cc1cc(C#CC=C2CCN(S(=O)(=O)C3CC3)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4877140 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLTANBXAOQIJCO-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.7
MW (Da)
5.37
ALogP
7
HBA
1
HBD
108.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.01 | 6.3925 | 98.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 98.0 | nM | 7.01 | Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 284.0 | nM | 6.55 | Antiviral activity against HIV1 harboring K103N mutant infected in human MT4 cel... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 685.0 | nM | 6.16 | Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 1411.0 | nM | 5.85 | Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... | 34090079 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34090079 | 10.1016/j.bmc.2021.116239 | Human immunodeficiency virus 1 | 8 |
| 34090079 | 10.1016/j.bmc.2021.116239 | MT4 | 1 |
| 34090079 | 10.1016/j.bmc.2021.116239 | ADMET | 1 |
| 34090079 | 10.1016/j.bmc.2021.116239 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine