Compound Detail
CHEMBL1645582
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COc1nc2c(cc1NCc1c(F)cc(F)cc1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C
Basic Information
| ChEMBL ID | CHEMBL1645582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXHOJLNYTYNQQG-GOSISDBHSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
3.32
ALogP
7
HBA
3
HBD
113.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.85 | 8.065 | 1.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1.4 | nM | 8.85 | Antiviral activity against VSV-G protein pseudotyped HIV1 luciferase reporter vi... | 21185178 |
| Human immunodeficiency virus 1 | EC50 | = | 52.0 | nM | 7.28 | Antiviral activity against VSV-G protein pseudotyped HIV1 luciferase reporter vi... | 21185178 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21185178 | 10.1016/j.bmcl.2010.11.108 | Human immunodeficiency virus 1 | 2 |
| 21185178 | 10.1016/j.bmcl.2010.11.108 | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine