Compound Detail
CHEMBL3287917
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Cc1nc(-c2cccc(-c3cnn(C)c3)c2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3287917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMDBBHBNIHVBEJ-PMERELPUSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
6.70
ALogP
6
HBA
1
HBD
86.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.62
Kd 1 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.62 | 6.83 | 24.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | Kd | 7.23 | 7.23 | 59.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 24.0 | nM | 7.62 | Antiviral activity against HIV1 NL4.3 harboring integrase T124/T125 mutant | 24944749 |
| Human immunodeficiency virus type 1 integrase | Kd | = | 59.0 | nM | 7.23 | Apparent binding affinity to Trx-His-tagged HIV integrase | 24944749 |
| Human immunodeficiency virus 1 | EC50 | = | 920.0 | nM | 6.04 | Antiviral activity against HIV1 NL4.3 harboring integrase N124/T125 mutant | 24944749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24944749 | 10.1021/ml500110j | Human immunodeficiency virus 1 | 2 |
| 24944749 | 10.1021/ml500110j | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine