Compound Detail
CHEMBL4589122
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CN(C)CC/C=C/C(=O)Nc1cccc(N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4589122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBLJDNHCDABTPO-KODGKZAJSA-N |
| Parent Compound | CHEMBL4594704 |
| Active Moiety | CHEMBL4594704 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.5
MW (Da)
4.81
ALogP
6
HBA
4
HBD
122.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 14/Cyclin-Y CHEMBL4296115 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.37 | 6.37 | 427.0 | 1 |
| Cyclin-dependent kinase 14 CHEMBL6162 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 14/Cyclin-Y | IC50 | = | 27.0 | nM | 7.57 | Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end ... | 31175010 |
| HCT-116 | IC50 | = | 427.0 | nM | 6.37 | Antiproliferative activity against human HCT116 cells assessed as reduction in c... | 31175010 |
| Cyclin-dependent kinase 14 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of FLAG-tagged CDK14 (unknown origin) expressed in human HEK293 cells... | 31175010 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31175010 | 10.1016/j.bmcl.2019.05.024 | Cyclin-dependent kinase 14 | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine