Compound Detail
CHEMBL3716440
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CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL3716440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADUQCZZLBHMOBQ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.0
MW (Da)
6.02
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 6.52 | 6.52 | 304.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.4 | 5.9867 | 400.0 | 3 |
| NCI-H460 CHEMBL396 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-adrenergic receptor kinase 1 | IC50 | = | 3.2 | nM | 8.49 | Inhibition of human recombinant beta-ARK1 expressed in Sf9 cells using biotinate... | - |
| CDK3/Cyclin E | IC50 | = | 304.0 | nM | 6.52 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 390.0 | nM | 6.41 | Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... | - |
| NON-PROTEIN TARGET | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human KG1a cells assessed as inhibition of ce... | - |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | 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... | - |
| NCI-H460 | IC50 | = | 2500.0 | nM | 5.6 | Antiproliferative activity against human NCI-H460 cells assessed as inhibition o... | - |
Data from ChEMBL 36 via Core Engine