Compound Detail
CHEMBL3716615
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Basic Information
| ChEMBL ID | CHEMBL3716615 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWZBUGMYQWUJLU-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
385.9
MW (Da)
4.66
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 6.37 | 6.37 | 428.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 5.88 | 700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 8.8 | nM | 8.06 | Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... | - |
| CDK3/Cyclin E | IC50 | = | 80.0 | nM | 7.1 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| Aurora kinase A | IC50 | = | 428.0 | nM | 6.37 | Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... | - |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against human SW620 cells assessed as inhibition of c... | - |
| NON-PROTEIN TARGET | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | - |
Data from ChEMBL 36 via Core Engine