Compound Detail
CHEMBL3287919
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Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1
Basic Information
| ChEMBL ID | CHEMBL3287919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVFQIXFBOGAZPP-HKBQPEDESA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
7.57
ALogP
6
HBA
1
HBD
94.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.26 | 7.335 | 5.5 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.26 | 7.335 | 5.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 5.5 | nM | 8.26 | Antiviral activity against HIV1 NL4.3 harboring integrase T124/T125 mutant | 24944749 |
| Unchecked | EC50 | = | 5.5 | nM | 8.26 | Inhibition of HIV NL4.3 integrase T124/T125 double mutant assessed as reduction ... | 27563405 |
| Human immunodeficiency virus 1 | EC50 | = | 390.0 | nM | 6.41 | Antiviral activity against HIV1 NL4.3 harboring integrase N124/T125 mutant | 24944749 |
| Unchecked | EC50 | = | 390.0 | nM | 6.41 | Inhibition of HIV NL4.3 integrase N124/T125 double mutant assessed as reduction ... | 27563405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27563405 | 10.1021/acsmedchemlett.6b00194 | Unchecked | 3 |
| 24944749 | 10.1021/ml500110j | Human immunodeficiency virus 1 | 2 |
Data from ChEMBL 36 via Core Engine