Compound Detail
CHEMBL2029048
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CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O)NC(=O)OCCCCCCCCCCCCCCCCCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL2029048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXPUJGBZQUEPCE-LYBBAEEGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
828.3
MW (Da)
10.73
ALogP
9
HBA
6
HBD
157.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
41
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Envelope glycoprotein gp160 CHEMBL3520 | Kd | 7.94 | 7.94 | 11.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Envelope glycoprotein gp160 | Kd | = | 11.4 | nM | 7.94 | Binding affinity towards HIV glycoprotein gp120 | 10843204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10843204 | 10.1016/s0960-894x(00)00153-0 | Envelope glycoprotein gp160 | 1 |
Data from ChEMBL 36 via Core Engine