Compound Detail
CHEMBL3318856
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Cn1ncc(NC(=O)c2csc(-c3c(F)cc([C@H]4CCCO4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
Basic Information
| ChEMBL ID | CHEMBL3318856 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEZYBTCAQWROBF-SMOSDQRPSA-N |
3
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
4.44
ALogP
8
HBA
2
HBD
104.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.15
IC50 2 meas. best 7.43
EC50 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 10.15 | 10.15 | 0.1 | 3 |
| BaF3 CHEMBL614524 | IC50 | 7.43 | 6.17 | 37.2 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.071 | nM | 10.15 | Inhibition of PIM1 (unknown origin) | 25050155 |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.071 | nM | 10.15 | PIM Kinase Binding Assay: LC3K assay: PIM-1, -2, and -3 enzymes were generated a... | - |
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.071 | nM | 10.15 | PIM Kinase Binding Assay: LC3K assay: PIM-1, -2, and -3 enzymes were generated a... | - |
| BaF3 | IC50 | = | 37.2 | nM | 7.43 | Antiproliferative activity against PIM1-dependent mouse BAF3 cells | 25050155 |
| NON-PROTEIN TARGET | EC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human MM1S cells | 25050155 |
| BaF3 | IC50 | = | 12200.0 | nM | 4.91 | 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