Compound Detail
CHEMBL496782
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Basic Information
| ChEMBL ID | CHEMBL496782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPQWMGNQGDHUJR-TWGQIWQCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
235.3
MW (Da)
2.02
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.88 | 4.88 | 13280.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of human recombinant Pim2 by ATP depletion assay | 19072652 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of human recombinant Pim1 by ATP depletion assay | 19072652 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 13280.0 | nM | 4.88 | Inhibition of aldose reductase | 21129963 |
| PC-3 | IC50 | = | 73000.0 | nM | 4.14 | Antiproliferative activity against human PC3 cells after 48 hrs by MTS assay | 19072652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22077389 | 10.1021/jm201243p | Unchecked | 3 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 19072652 | 10.1021/jm800937p | Serine/threonine-protein kinase pim-1 | 1 |
| 19072652 | 10.1021/jm800937p | Serine/threonine-protein kinase pim-2 | 1 |
| 19072652 | 10.1021/jm800937p | PC-3 | 1 |
| 21129963 | 10.1016/j.bmcl.2010.11.041 | Aldo-keto reductase family 1 member B1 | 1 |
| 22077389 | 10.1021/jm201243p | Prothrombin | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine