Compound Detail
CHEMBL491592
HAMAMELITANNIN Enter ChEMBL ID:
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O=C(OC[C@H]1OC(O)[C@@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL491592 |
| Name | HAMAMELITANNIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEPAFOYQTIEEIS-IZUGRSKYSA-N |
1
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
-1.26
ALogP
14
HBA
9
HBD
243.9
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 9 meas. best 4.3
IC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 45000.0 | nM | 4.35 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
| Human immunodeficiency virus 1 | EC50 | = | 50000.0 | nM | 4.3 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
Literature References
Data from ChEMBL 36 via Core Engine