Compound Detail
CHEMBL4762774
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Cc1c([C@H](OC(C)(C)C)C(=O)O)c2n3cc(nc3c1CNCC(C)(C)O)-c1cccc(c1)-c1cc(F)ccc1O[C@@H](C)CCCCOC1(C)CCN2CC1
Basic Information
| ChEMBL ID | CHEMBL4762774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGZLNMZYTZDTFZ-ZSQPVGNWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
745.0
MW (Da)
8.24
ALogP
9
HBA
3
HBD
117.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.02 | 8.02 | 9.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 9.5 | nM | 8.02 | Allosteric inhibition of HIV-1 integrase assessed as antiviral activity against ... | 32890685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32890685 | 10.1016/j.bmcl.2020.127531 | Unchecked | 1 |
| 32890685 | 10.1016/j.bmcl.2020.127531 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine