Compound Detail
CHEMBL3716975
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CC(C)(Nc1ccc(Cl)c(NC(=O)C2CC2)c1)C(=O)Nc1nc2c(C(F)(F)F)cc3[nH]ncc3c2s1
Basic Information
| ChEMBL ID | CHEMBL3716975 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISBMMEQKVMLOCZ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
537.0
MW (Da)
6.02
ALogP
6
HBA
4
HBD
111.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.81 | 6.81 | 154.0 | 1 |
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.64 | 5.515 | 2300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 154.0 | nM | 6.81 | Inhibition of C-terminal His6-tagged human full length Cdk2/N-terminal GST-tagge... | - |
| CDK3/Cyclin E | IC50 | = | 165.0 | nM | 6.78 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| NON-PROTEIN TARGET | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human SW620 cells assessed as inhibition of c... | - |
| NON-PROTEIN TARGET | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human DU145 cells assessed as inhibition of c... | - |
Data from ChEMBL 36 via Core Engine