Compound Detail
CHEMBL1214999
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1214999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNWDRALEEPGBHB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
2.40
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
EC50 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase D1 CHEMBL3863 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Serine/threonine-protein kinase D2 CHEMBL4900 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Serine/threonine-protein kinase D1 CHEMBL3863 | EC50 | 7.11 | 7.11 | 77.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9816.9 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9816.9 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 97.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 8568.0 | nM | Rattus norvegicus |
| F | - | % | Rattus norvegicus |
| T1/2 | 3.8 | 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 | = | 1.0 | nM | 9.0 | Inhibition of PKD1 by TR-FRET assay | 20684592 |
| Serine/threonine-protein kinase D2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of PKD2 by TR-FRET assay | 20684592 |
| Serine/threonine-protein kinase D1 | EC50 | = | 77.0 | nM | 7.11 | Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export | 20684592 |
| Unchecked | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of alpha1 adrenoceptor | 20684592 |
| Beta-1 adrenergic receptor | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of beta-1 adrenoceptor | 20684592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684592 | 10.1021/jm100076w | Rattus norvegicus | 12 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 8 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 7 |
| - | 10.6019/CHEMBL5303304 | U2OS | 4 |
| 20684592 | 10.1021/jm100076w | Serine/threonine-protein kinase D1 | 3 |
| 20684592 | 10.1021/jm100076w | Unchecked | 3 |
| 20684592 | 10.1021/jm100076w | Calcium/calmodulin-dependent protein kinase type II subunit beta | 2 |
| 20684592 | 10.1021/jm100076w | Calcium/calmodulin-dependent protein kinase type IV | 1 |
| 20684592 | 10.1021/jm100076w | Serine/threonine-protein kinase MARK1 | 1 |
| 20684592 | 10.1021/jm100076w | Serine/threonine-protein kinase MARK2 | 1 |
| 20684592 | 10.1021/jm100076w | G protein-coupled receptor kinase 5 | 1 |
| 20684592 | 10.1021/jm100076w | Protein kinase C delta type | 1 |
| 20684592 | 10.1021/jm100076w | Protein kinase C epsilon type | 1 |
| 20684592 | 10.1021/jm100076w | Calcium/calmodulin-dependent protein kinase type II subunit delta | 1 |
| 20684592 | 10.1021/jm100076w | Beta-1 adrenergic receptor | 1 |
| 20684592 | 10.1021/jm100076w | Pkd1 | 1 |
| 20684592 | 10.1021/jm100076w | Caco-2 | 1 |
| 20684592 | 10.1021/jm100076w | ADMET | 1 |
| 20684592 | 10.1021/jm100076w | Plasma | 1 |
| 20684592 | 10.1021/jm100076w | Calcium/calmodulin-dependent protein kinase type 1D | 1 |
Data from ChEMBL 36 via Core Engine