Compound Detail
CHEMBL1214860
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O=C(NCCN1CCCC1)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL1214860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAMLGEIEHRHDDB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
3.71
ALogP
8
HBA
2
HBD
95.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase D1 CHEMBL3863 | IC50 | 9.0 | 8.01 | 1.0 | 2 |
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 | 20684591 |
| Serine/threonine-protein kinase D1 | IC50 | = | 96.0 | nM | 7.02 | Inhibition of PKD1 assessed as HDAC5 neuclear export | 20684591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684591 | 10.1021/jm100075z | Serine/threonine-protein kinase D1 | 2 |
Data from ChEMBL 36 via Core Engine