Compound Detail
CHEMBL149893
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COC(=O)O[C@]1(C(=O)O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
Basic Information
| ChEMBL ID | CHEMBL149893 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCDCQVDTYXJKOP-MVXSLYKFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
1.82
ALogP
13
HBA
6
HBD
226.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 800.0 | nM | 6.1 | Inhibitory activity against Human Immunodeficiency Virus Type 1 integrase (HIV-1... | 9986720 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9986720 | 10.1021/jm9804735 | MT2 | 1 |
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus 1 | 1 |
| 9986720 | 10.1021/jm9804735 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine