Compound Detail
CHEMBL4588948
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Basic Information
| ChEMBL ID | CHEMBL4588948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZRTVWNQRPJJJV-DTIOYNMSSA-N |
4
Targets
5
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
395.3
MW (Da)
2.49
ALogP
5
HBA
3
HBD
93.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.5
IC50 2 meas. best 9.0
Ki 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 8.21 | 8.21 | 6.1 | 1 |
| Serine/threonine-protein kinase PIM CHEMBL3559682 | EC50 | 7.5 | 7.5 | 32.0 | 1 |
| KG-1 CHEMBL612264 | EC50 | 7.32 | 7.32 | 48.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | Ki | = | 0.6 | nM | 9.22 | Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... | 30553737 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation... | 30553737 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 6.1 | nM | 8.21 | Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation... | 30553737 |
| Serine/threonine-protein kinase PIM | EC50 | = | 32.0 | nM | 7.5 | Inhibition of PIM in human KG1 cells assessed as reduction in pS6 level | 30553737 |
| KG-1 | EC50 | = | 48.0 | nM | 7.32 | Antiproliferative activity against human KG1 cells | 30553737 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30553737 | 10.1016/j.bmcl.2018.12.015 | ADMET | 3 |
| 30553737 | 10.1016/j.bmcl.2018.12.015 | Serine/threonine-protein kinase pim-1 | 2 |
| 30553737 | 10.1016/j.bmcl.2018.12.015 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 30553737 | 10.1016/j.bmcl.2018.12.015 | Serine/threonine-protein kinase pim-2 | 1 |
| 30553737 | 10.1016/j.bmcl.2018.12.015 | Serine/threonine-protein kinase PIM | 1 |
| 30553737 | 10.1016/j.bmcl.2018.12.015 | KG-1 | 1 |
| 30553737 | 10.1016/j.bmcl.2018.12.015 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine