Compound Detail
CHEMBL447974
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O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL447974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLENXGNWVNSBQG-VFTFQOQOSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
17
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
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.55
EC50 1 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.55 | 5.9333 | 280.0 | 3 |
| Squalene monooxygenase CHEMBL4241 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| NS3 CHEMBL1293269 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.72 | 4.72 | 19000.0 | 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 |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Inhibition of HIV2 RNase H by FRET assay | 18763827 |
| Unchecked | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human RNase H by FRET assay | 18763827 |
| Squalene monooxygenase | IC50 | = | 630.0 | nM | 6.2 | Inhibition of rat squalene epoxidase | 11520216 |
| NS3 | IC50 | = | 1890.0 | nM | 5.72 | Inhibitory activity against Hepatitis C virus NS3 protease by ELISA | 15546725 |
| Unchecked | IC50 | = | 10210.0 | nM | 4.99 | Inhibition of HIV1 RNase H by FRET assay | 18763827 |
| Human immunodeficiency virus 1 | IC50 | = | 19000.0 | nM | 4.72 | 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
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18763827 | 10.1021/np8002518 | Unchecked | 4 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 33974421 | 10.1021/acs.jnatprod.0c01141 | Mycolicibacterium smegmatis | 1 |
| 33974421 | 10.1021/acs.jnatprod.0c01141 | Escherichia coli | 1 |
| 9461665 | 10.1021/np970171q | Human immunodeficiency virus type 1 integrase | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 15546725 | 10.1016/j.bmcl.2004.09.067 | NS3 | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Unchecked | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C, PKC; classical/novel | 1 |
| - | 10.1016/S0960-894X(01)81072-6 | Protein kinase C (PKC) | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine