Compound Detail
CHEMBL3317584
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Basic Information
| ChEMBL ID | CHEMBL3317584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEXWWNAQTZMALO-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.85
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 5.71 | 5.71 | 1970.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.12 | 5.12 | 7620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 1970.0 | nM | 5.71 | Cytotoxicity against human CCRF-CEM cells after 48 hrs by Alamar blue assay | 25064348 |
| MOLT-4 | IC50 | = | 2130.0 | nM | 5.67 | Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay | 25064348 |
| K562 | IC50 | = | 3800.0 | nM | 5.42 | Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay | 25064348 |
| NON-PROTEIN TARGET | IC50 | = | 7620.0 | nM | 5.12 | Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay | 25064348 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25064348 | 10.1016/j.ejmech.2014.07.079 | ADMET | 1 |
| 25064348 | 10.1016/j.ejmech.2014.07.079 | MOLT-4 | 1 |
| 25064348 | 10.1016/j.ejmech.2014.07.079 | CCRF-CEM | 1 |
| 25064348 | 10.1016/j.ejmech.2014.07.079 | NON-PROTEIN TARGET | 1 |
| 25064348 | 10.1016/j.ejmech.2014.07.079 | K562 | 1 |
| 25064348 | 10.1016/j.ejmech.2014.07.079 | PBMC | 1 |
Data from ChEMBL 36 via Core Engine