Compound Detail
CHEMBL85496
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Basic Information
| ChEMBL ID | CHEMBL85496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRUKGUBMRBLJJW-TWGQIWQCSA-N |
7
Targets
9
Activities
2
Assay Types
3
PK Parameters
14
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 7 meas. best 6.52
EC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| PC-12 CHEMBL612556 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Aldo-keto reductase family 1 member B1 CHEMBL1900 | IC50 | 4.39 | 4.39 | 40830.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 14.89 | % | Mus musculus |
| T1/2 | 3.372 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human recombinant Pim2 by ATP depletion assay | 19072652 |
| RAW264.7 | IC50 | = | 720.0 | nM | 6.14 | Inhibition of MCP1-induced chemotaxis in mouse RAW264.7 cells | 19904929 |
| Serine/threonine-protein kinase pim-1 | IC50 | = | 5100.0 | nM | 5.29 | Inhibition of human recombinant Pim1 by ATP depletion assay | 19072652 |
| PC-3 | IC50 | = | 11000.0 | nM | 4.96 | Antiproliferative activity against human PC3 cells after 48 hrs by MTS assay | 19072652 |
| PC-12 | IC50 | = | 23000.0 | nM | 4.64 | Concentration required for 50% inhibition of cell proliferation in PC12 cells us... | 15109648 |
| Aldo-keto reductase family 1 member B1 | IC50 | = | 40830.0 | nM | 4.39 | Inhibition of aldose reductase | 21129963 |
| Unchecked | IC50 | = | 71000.0 | nM | 4.15 | Inhibition of Escherichia coli recombinant his-tagged DHDPS using (S)-aspartate-... | 34826680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19904929 | 10.1021/jm901183d | Mus musculus | 13 |
| 15109648 | 10.1016/j.bmcl.2004.02.087 | PC-12 | 3 |
| 22077389 | 10.1021/jm201243p | Unchecked | 3 |
| 19904929 | 10.1021/jm901183d | RAW264.7 | 2 |
| 15109648 | 10.1016/j.bmcl.2004.02.087 | No relevant target | 1 |
| 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 |
| 22301213 | 10.1016/j.ejmech.2012.01.019 | Tyrosinase | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | Unchecked | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HepG2 | 1 |
| 34826680 | 10.1016/j.bmc.2021.116518 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine