Compound Detail
CHEMBL4580787
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CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL4580787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZPYSAHDRSBARR-QPJJXVBHSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
683.0
MW (Da)
4.26
ALogP
7
HBA
4
HBD
156.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-Y/Cyclin-dependent kinase 16 CHEMBL3885550 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Cyclin-dependent kinase 14 CHEMBL6162 | IC50 | 7.41 | 7.235 | 39.0 | 2 |
| Cyclin-dependent kinase 14/Cyclin-Y CHEMBL4296115 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-Y/Cyclin-dependent kinase 16 | IC50 | = | 10.0 | nM | 8.0 | Competitive irreversible inhibition of CDK16/cyclin Y (unknown origin) in presen... | 31477350 |
| Cyclin-dependent kinase 14 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of CDK14 (unknown origin) incubated for 6 hrs by NanoBRET assay | 35235745 |
| Cyclin-dependent kinase 14/Cyclin-Y | IC50 | = | 88.0 | nM | 7.06 | Competitive irreversible inhibition of CDK14/cyclin Y (unknown origin) in presen... | 31477350 |
| Cyclin-dependent kinase 14 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of GST-tagged human recombinant full-length CDK14 (2 to end residues)... | 35235745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303300 | HEK-293T | 304 |
| - | 10.6019/CHEMBL5303300 | Fibroblast | 304 |
| - | 10.6019/CHEMBL5303300 | U2OS | 304 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 8 |
| - | 10.6019/CHEMBL5303304 | U2OS | 7 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 7 |
| 35235745 | 10.1021/acs.jmedchem.1c02190 | Cyclin-dependent kinase 14 | 2 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| 31477350 | 10.1016/j.bmcl.2019.126637 | Cyclin-Y/Cyclin-dependent kinase 16 | 1 |
| 31477350 | 10.1016/j.bmcl.2019.126637 | Cyclin-dependent kinase 14/Cyclin-Y | 1 |
Data from ChEMBL 36 via Core Engine