Compound Detail
CHEMBL3717942
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Basic Information
| ChEMBL ID | CHEMBL3717942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTMBNJPJFUAMIW-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
395.5
MW (Da)
4.34
ALogP
6
HBA
4
HBD
102.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aurora kinase A CHEMBL4722 | IC50 | 6.86 | 6.86 | 137.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.44 | 6.44 | 366.0 | 1 |
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 6.35 | 6.35 | 448.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aurora kinase A | IC50 | = | 137.0 | nM | 6.86 | Inhibition of N-terminal His6-tagged recombinant full-length human Aurora A expr... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 366.0 | nM | 6.44 | Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... | - |
| CDK3/Cyclin E | IC50 | = | 448.0 | nM | 6.35 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| NON-PROTEIN TARGET | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human SW620 cells assessed as inhibition of c... | - |
| NCI-H460 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... | - |
Data from ChEMBL 36 via Core Engine