Compound Detail
CHEMBL85132
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CC(OP(=O)([O-])[O-])[C@H](NC(=O)COc1cccc2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)[C@@H](O)[C@@H](C(=O)N[C@H]1C(O)=Cc2ccccc21)C(C)C.[K+].[K+]
Basic Information
| ChEMBL ID | CHEMBL85132 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHWXXKBYCSGQBL-HSXXMVEWSA-L |
| Parent Compound | CHEMBL1205333 |
| Active Moiety | CHEMBL1205333 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
781.8
MW (Da)
4.42
ALogP
9
HBA
8
HBD
224.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 7.15 | 7.15 | 70.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 70.4 | nM | 7.15 | Tested for the inhibition of p24 production in HIV-1 IIIB infected human periphe... | 8355256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8355256 | 10.1021/jm00069a018 | Human immunodeficiency virus 1 | 2 |
Data from ChEMBL 36 via Core Engine