Compound Detail
CHEMBL3719043
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CNC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3c(C(F)(F)F)cc4[nH]ncc4c3s2)ccc1Cl
Basic Information
| ChEMBL ID | CHEMBL3719043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCWRVLHIXKSYQM-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
525.9
MW (Da)
5.43
ALogP
6
HBA
5
HBD
123.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK3/Cyclin E CHEMBL3038471 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.44 | 6.44 | 365.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.89 | 5.805 | 1300.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK3/Cyclin E | IC50 | = | 70.0 | nM | 7.16 | Inhibition of C-terminal His6-tagged human full length Cdk3/N-terminal GST-tagge... | - |
| 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... | - |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 365.0 | nM | 6.44 | Inhibition of C-terminal His6-tagged human full length Cdk1/N-terminal GST-tagge... | - |
| NON-PROTEIN TARGET | IC50 | = | 1300.0 | nM | 5.89 | Antiproliferative activity against human SW620 cells assessed as inhibition of c... | - |
| NON-PROTEIN TARGET | IC50 | = | 1900.0 | nM | 5.72 | 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... | - |
| MDA-MB-231 | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | - |
Data from ChEMBL 36 via Core Engine