Compound Detail
CHEMBL4858301
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Cc1cc(C#CC=C2CCN(C(=O)OC(C)(C)C)CC2)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
Basic Information
| ChEMBL ID | CHEMBL4858301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKLMREQZWMZJIL-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
6.81
ALogP
7
HBA
1
HBD
100.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.19 | 5.8167 | 643.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 643.0 | nM | 6.19 | Antiviral activity against wild type HIV-1 IIIB infected in human MT4 cells asse... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 984.0 | nM | 6.01 | Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... | 34090079 |
| Human immunodeficiency virus 1 | EC50 | = | 5560.0 | nM | 5.25 | 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