Compound Detail
CHEMBL1159556
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O=C(O[C@@H]1O[C@@H]2CC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL1159556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CYIPISXCVJSXDV-ODWVTOAVSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
922.7
MW (Da)
2.08
ALogP
25
HBA
15
HBD
434.9
PSA (Ų)
0.07
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.55
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.55 | 4.55 | 28000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 28000.0 | nM | 4.55 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
| Human immunodeficiency virus 1 | IC50 | = | 40000.0 | nM | 4.4 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine