Compound Detail
CHEMBL512106
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COc1cccc(C(=O)CC(=O)C(=O)NC2CCN(C(=O)C(=O)CC(=O)c3cccc(OC)c3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL512106 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFWAFYNFGDOMQR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
1.79
ALogP
8
HBA
1
HBD
136.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-labe... | 18644730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18644730 | 10.1016/j.bmc.2008.07.008 | Human immunodeficiency virus type 1 integrase | 2 |
Data from ChEMBL 36 via Core Engine