Compound Detail
CHEMBL450816
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O=C(OC[C@H]1OC(O)[C@@](O)(COC(=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 | CHEMBL450816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCQFLGUEZXYOER-MJXKLJOQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
636.5
MW (Da)
-0.28
ALogP
18
HBA
11
HBD
310.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.35
IC50 1 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 40000.0 | nM | 4.4 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
| Human immunodeficiency virus 1 | EC50 | = | 45000.0 | nM | 4.35 | Anti-HIV activity in cell culture assay expressed as EC50 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 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine