Compound Detail
CHEMBL3317583
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Basic Information
| ChEMBL ID | CHEMBL3317583 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGBYQTJGLNUZFG-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
375.4
MW (Da)
3.76
ALogP
6
HBA
0
HBD
74.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8410.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human MOLT4 cells after 48 hrs by Alamar blue assay | 25064348 |
| K562 | IC50 | = | 1110.0 | nM | 5.96 | Cytotoxicity against human K562 cells after 48 hrs by Alamar blue assay | 25064348 |
| NON-PROTEIN TARGET | IC50 | = | 8410.0 | nM | 5.08 | Cytotoxicity against human KG1 cells after 48 hrs by Alamar blue assay | 25064348 |
| CCRF-CEM | IC50 | = | 12600.0 | nM | 4.9 | Cytotoxicity against human CCRF-CEM 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 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | HL-60 | 1 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | PC-3 | 1 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | SF-295 | 1 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | MDA-MB-435 | 1 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | HCT-8 | 1 |
| 33158575 | 10.1016/j.ejmech.2020.112962 | B16 | 1 |
Data from ChEMBL 36 via Core Engine