Compound Detail
CHEMBL3715109
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Basic Information
| ChEMBL ID | CHEMBL3715109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKPQEHCOXUTCAV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
4.83
ALogP
7
HBA
3
HBD
109.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 6.97 | 6.97 | 107.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 6.8 | 6.8 | 157.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 107.0 | nM | 6.97 | Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 160.0 | nM | 6.8 | Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... | - |
| CDK3/Cyclin E | IC50 | = | 157.0 | nM | 6.8 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| NON-PROTEIN TARGET | IC50 | = | 4500.0 | nM | 5.35 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | - |
Data from ChEMBL 36 via Core Engine