Compound Detail
CHEMBL3318854
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Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@@H](F)[C@H](N)CCO1
Basic Information
| ChEMBL ID | CHEMBL3318854 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNKBCQQYCPIUSJ-BZPMIXESSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
3.17
ALogP
8
HBA
3
HBD
121.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 11.0
IC50 2 meas. best 5.6
EC50 1 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 11.0 | 11.0 | 0.0 | 3 |
| BaF3 CHEMBL614524 | IC50 | 5.6 | 5.25 | 2500.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.37 | 5.37 | 4300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.01 | nM | 11.0 | Inhibition of PIM1 (unknown origin) | 25050155 |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.01 | nM | 11.0 | PIM Kinase Binding Assay: LC3K assay: PIM-1, -2, and -3 enzymes were generated a... | - |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.01 | nM | 11.0 | PIM Kinase Binding Assay: LC3K assay: PIM-1, -2, and -3 enzymes were generated a... | - |
| BaF3 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against PIM1-dependent mouse BAF3 cells | 25050155 |
| NON-PROTEIN TARGET | EC50 | = | 4300.0 | nM | 5.37 | Antiproliferative activity against human MM1S cells | 25050155 |
| BaF3 | IC50 | = | 12700.0 | nM | 4.9 | Antiproliferative activity against IL3-dependent mouse BAF3 cells | 25050155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050155 | 10.1021/ml5001678 | BaF3 | 2 |
| 25050155 | 10.1021/ml5001678 | NON-PROTEIN TARGET | 1 |
| 25050155 | 10.1021/ml5001678 | Serine/threonine-protein kinase pim-1 | 1 |
Data from ChEMBL 36 via Core Engine