Compound Detail
CHEMBL2035638
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Basic Information
| ChEMBL ID | CHEMBL2035638 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPHKSCVZUSQYGD-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
350.2
MW (Da)
1.61
ALogP
5
HBA
2
HBD
82.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Serine/threonine-protein kinase pim-3 CHEMBL5407 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Casein kinase II alpha'/ beta CHEMBL3883328 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Serine/threonine-protein kinase pim-2 CHEMBL4523 | IC50 | 6.85 | 6.85 | 142.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.71 | 5.71 | 1963.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.5 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 3500.0 | nM | Rattus norvegicus |
| Cmax | 1200.0 | nM | Rattus norvegicus |
| F | 56.0 | % | Rattus norvegicus |
| T1/2 | 8.4 | hr | Rattus norvegicus |
| T1/2 | 3.7 | hr | Rattus norvegicus |
| Vd | 2.4 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase pim-1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli usi... | 22542012 |
| Serine/threonine-protein kinase pim-3 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of N-terminal His-tagged human PIM3 expressed in Escherichia coli usi... | 22542012 |
| Casein kinase II alpha'/ beta | IC50 | = | 87.0 | nM | 7.06 | Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherich... | 22542012 |
| Serine/threonine-protein kinase pim-2 | IC50 | = | 142.0 | nM | 6.85 | Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli usi... | 22542012 |
| Unchecked | IC50 | = | 1963.0 | nM | 5.71 | Inhibition of PIM-mediated BAD S112 phosphorylation in human HEL92.1.7 cells aft... | 22542012 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Rattus norvegicus | 9 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Unchecked | 3 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Plasma | 2 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Serine/threonine-protein kinase pim-1 | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Serine/threonine-protein kinase pim-2 | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Serine/threonine-protein kinase pim-3 | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | Casein kinase II alpha'/ beta | 1 |
| 22542012 | 10.1016/j.bmcl.2012.04.025 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine