Compound Detail
CHEMBL504840
SWERTIFRANCHESIDE Enter ChEMBL ID:
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COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1
Basic Information
| ChEMBL ID | CHEMBL504840 |
| Name | SWERTIFRANCHESIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAANJQNFIJSRTK-KYRPIRIWSA-N |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
720.6
MW (Da)
1.85
ALogP
17
HBA
11
HBD
301.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.37
Ki 2 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | Ki | 5.17 | 5.16 | 6700.0 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.37 | 4.37 | 42900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.25 | 4.17 | 56600.0 | 2 |
| DNA polymerase beta CHEMBL2392 | IC50 | 4.24 | 4.24 | 57700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 6700.0 | nM | 5.17 | Inhibition of HIV1 reverse transcriptase p66/p51 using template-primer [oligo(dT... | 7561895 |
| Human immunodeficiency virus type 1 reverse transcriptase | Ki | = | 7100.0 | nM | 5.15 | Inhibition of HIV1 reverse transcriptase p66/p51 using TTP substrate by mixed ty... | 7561895 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 42900.0 | nM | 4.37 | Inhibition of HIV1 reverse transcriptase p66/p51 | 7561895 |
| Unchecked | IC50 | = | 56600.0 | nM | 4.25 | Inhibition of HIV2 reverse transcriptase p66/p51 | 7561895 |
| DNA polymerase beta | IC50 | = | 57700.0 | nM | 4.24 | Inhibition of DNA polymerase beta | 7561895 |
| Unchecked | IC50 | = | 81000.0 | nM | 4.09 | Inhibition of AMV reverse transcriptase | 7561895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7561895 | 10.1021/np50121a006 | Human immunodeficiency virus type 1 reverse transcriptase | 6 |
| 7561895 | 10.1021/np50121a006 | Unchecked | 3 |
| 7513747 | 10.1021/np50104a003 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 7561895 | 10.1021/np50121a006 | DNA polymerase beta | 1 |
| 7561895 | 10.1021/np50121a006 | KB | 1 |
| 7561895 | 10.1021/np50121a006 | Lu1 | 1 |
| 7561895 | 10.1021/np50121a006 | LNCaP | 1 |
| 7561895 | 10.1021/np50121a006 | ZR-75-1 | 1 |
| 7561895 | 10.1021/np50121a006 | DNA | 1 |
Data from ChEMBL 36 via Core Engine