Compound Detail
CHEMBL4288440
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OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccco4)ncnc32)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4288440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFHHRVCSUAHYPK-UEILYKACSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
401.8
MW (Da)
2.11
ALogP
8
HBA
3
HBD
113.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.57
EC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 5.52 | 5.07 | 3000.0 | 2 |
| CCRF-CEM CHEMBL382 | IC50 | 4.57 | 4.57 | 27100.0 | 1 |
| CEM-DNR CHEMBL614547 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.37 | 4.37 | 42700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 3000.0 | nM | 5.52 | Antiviral activity against HCV genotype 1b infected in human Hep2 replicon cells... | 30108897 |
| Hepatitis C virus | EC50 | = | 24000.0 | nM | 4.62 | Antiviral activity against HCV genotype 2a infected in human Hep2 replicon cells... | 30108897 |
| CCRF-CEM | IC50 | = | 27100.0 | nM | 4.57 | Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay | 30108897 |
| CEM-DNR | IC50 | = | 36600.0 | nM | 4.44 | Cytostatic activity against human CEM/DNR cells after 3 days by MTS assay | 30108897 |
| Unchecked | IC50 | = | 42700.0 | nM | 4.37 | Cytostatic activity against human K562-TAX cells after 3 days by MTS assay | 30108897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108897 | 10.1039/C7MD00319F | Unchecked | 4 |
| 30108897 | 10.1039/C7MD00319F | Hepatitis C virus | 2 |
| 30108897 | 10.1039/C7MD00319F | HCT-116 | 2 |
| 30108897 | 10.1039/C7MD00319F | Human alphaherpesvirus 1 | 1 |
| 30108897 | 10.1039/C7MD00319F | Coxsackievirus B3 | 1 |
| 30108897 | 10.1039/C7MD00319F | Influenza A virus | 1 |
| 30108897 | 10.1039/C7MD00319F | Respiratory syncytial virus | 1 |
| 30108897 | 10.1039/C7MD00319F | dengue virus type 2 | 1 |
| 30108897 | 10.1039/C7MD00319F | HEp-2 | 1 |
| 30108897 | 10.1039/C7MD00319F | Vero | 1 |
| 30108897 | 10.1039/C7MD00319F | BJ | 1 |
| 30108897 | 10.1039/C7MD00319F | A549 | 1 |
| 30108897 | 10.1039/C7MD00319F | CCRF-CEM | 1 |
| 30108897 | 10.1039/C7MD00319F | CEM-DNR | 1 |
| 30108897 | 10.1039/C7MD00319F | K562 | 1 |
| 30108897 | 10.1039/C7MD00319F | U2OS | 1 |
Data from ChEMBL 36 via Core Engine