Compound Detail
CHEMBL1214857
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Basic Information
| ChEMBL ID | CHEMBL1214857 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZACCEWDQLIBKAZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
18
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
4.02
ALogP
7
HBA
2
HBD
92.3
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase D1 CHEMBL3863 | IC50 | 8.52 | 7.465 | 3.0 | 2 |
| Serine/threonine-protein kinase D2 CHEMBL4900 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 300.43 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 525.39 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 61.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 466.0 | nM | Rattus norvegicus |
| F | 23.0 | % | Rattus norvegicus |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase D1 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of PKD1 by TR-FRET assay | 20684591 |
| Serine/threonine-protein kinase D2 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of PKD2 ( assessed as residual activity at 1 uM ) by TR-FRET assay | 20684591 |
| Serine/threonine-protein kinase D1 | IC50 | = | 391.0 | nM | 6.41 | Inhibition of PKD1 assessed as HDAC5 neuclear export | 20684591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684591 | 10.1021/jm100075z | Rattus norvegicus | 10 |
| 20684591 | 10.1021/jm100075z | Serine/threonine-protein kinase D1 | 6 |
| 20684591 | 10.1021/jm100075z | Unchecked | 2 |
| 20684591 | 10.1021/jm100075z | Serine/threonine-protein kinase D2 | 2 |
| 20684591 | 10.1021/jm100075z | Plasma | 1 |
| 20684591 | 10.1021/jm100075z | ADMET | 1 |
| 20684591 | 10.1021/jm100075z | Beta-1 adrenergic receptor | 1 |
| 20684591 | 10.1021/jm100075z | Protein kinase C epsilon type | 1 |
| 20684591 | 10.1021/jm100075z | Protein kinase C delta type | 1 |
| 20684591 | 10.1021/jm100075z | G protein-coupled receptor kinase 5 | 1 |
| 20684591 | 10.1021/jm100075z | Serine/threonine-protein kinase SIK1 | 1 |
| 20684591 | 10.1021/jm100075z | Serine/threonine-protein kinase MARK1 | 1 |
| 20684591 | 10.1021/jm100075z | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 20684591 | 10.1021/jm100075z | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
| 20684591 | 10.1021/jm100075z | Calcium/calmodulin-dependent protein kinase type II subunit gamma | 1 |
| 20684591 | 10.1021/jm100075z | Calcium/calmodulin-dependent protein kinase type II subunit beta | 1 |
| 20684591 | 10.1021/jm100075z | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
| 20684591 | 10.1021/jm100075z | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine