Compound Detail
CHEMBL5190114
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COc1cc(-c2c(C#N)c(-c3cccs3)nc3c2c(-c2ccccc2)nn3-c2ccccc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL5190114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDAIHPREAKRJHL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
7.07
ALogP
7
HBA
1
HBD
84.0
PSA (Ų)
0.27
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.81
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 15400.0 | nM | 4.81 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 34731763 |
| CCRF-CEM | IC50 | = | 37300.0 | nM | 4.43 | Antiproliferative activity against human CEM cells assessed as reduction in cell... | 34731763 |
| MV4-11 | IC50 | = | 44200.0 | nM | 4.36 | Antiproliferative activity against human MV4-11 cells assessed as reduction in c... | 34731763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34731763 | 10.1016/j.ejmech.2021.113952 | K562 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | MV4-11 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | CCRF-CEM | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | Cyclin-dependent kinase 2 | 1 |
| 34731763 | 10.1016/j.ejmech.2021.113952 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine