Compound Detail
CHEMBL4294974
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OC[C@H]1O[C@@H](n2c3ccc(Cl)cc3c3c(-c4ccccc4)ncnc32)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4294974 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJXWWZMDODOIP-KBMWQNTOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
2.52
ALogP
7
HBA
3
HBD
100.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 24700.0 | nM | 4.61 | Cytostatic activity against human CCRF-CEM cells after 3 days by MTS assay | 30108897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108897 | 10.1039/C7MD00319F | Unchecked | 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 | 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