Compound Detail
CHEMBL4456492
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CCC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4456492 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNHSRLJNLIACNU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595738 |
| Active Moiety | CHEMBL4595738 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
593.5
MW (Da)
3.90
ALogP
6
HBA
4
HBD
153.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 14/Cyclin-Y CHEMBL4296115 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 14/Cyclin-Y | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end ... | 31175010 |
| HCT-116 | IC50 | = | 76.0 | nM | 7.12 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31175010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31175010 | 10.1016/j.bmcl.2019.05.024 | Cyclin-dependent kinase 14/Cyclin-Y | 1 |
| 31175010 | 10.1016/j.bmcl.2019.05.024 | HCT-116 | 1 |
| 31175010 | 10.1016/j.bmcl.2019.05.024 | Cyclin-dependent kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine