Compound Detail
CHEMBL572006
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COc1ccc(/C=C/C(=O)Nc2cc(-c3[nH]c([S+](C)[O-])nc3-c3ccc(F)cc3)ccn2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL572006 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEKDFQFEWKRBPE-YRNVUSSQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.68
ALogP
6
HBA
2
HBD
112.2
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase I isoform delta CHEMBL2828 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Casein kinase I isoform delta CHEMBL4484 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 6.35 | 6.35 | 447.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase I isoform delta | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant CK1delta kinase domain by Cherenkov counting | 19591487 |
| Casein kinase I isoform delta | IC50 | = | 11.0 | nM | 7.96 | Inhibition of GST-fused rat CK1delta by Cherenkov counting in presence of 20 uM ... | 19591487 |
| Mitogen-activated protein kinase 14 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of p38alpha by Cherenkov counting | 19591487 |
| Casein kinase I isoform epsilon | IC50 | = | 447.0 | nM | 6.35 | Inhibition of recombinant CK1epsilon by Cherenkov counting in presence of 20 uM ... | 19591487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19591487 | 10.1021/jm9005127 | Casein kinase I isoform delta | 7 |
| 19591487 | 10.1021/jm9005127 | Unchecked | 6 |
| 19591487 | 10.1021/jm9005127 | Molecular identity unknown | 4 |
| 19591487 | 10.1021/jm9005127 | Tyrosine-protein kinase Yes | 2 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 9 | 2 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 14 | 2 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 11 | 2 |
| 19591487 | 10.1021/jm9005127 | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 19591487 | 10.1021/jm9005127 | Ribosomal protein S6 kinase alpha-1 | 1 |
| 19591487 | 10.1021/jm9005127 | Rho-associated protein kinase 2 | 1 |
| 19591487 | 10.1021/jm9005127 | Ribosomal protein S6 kinase beta-1 | 1 |
| 19591487 | 10.1021/jm9005127 | RAC-beta serine/threonine-protein kinase | 1 |
| 19591487 | 10.1021/jm9005127 | RAC-alpha serine/threonine-protein kinase | 1 |
| 19591487 | 10.1021/jm9005127 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 19591487 | 10.1021/jm9005127 | Ribosomal protein S6 kinase alpha-3 | 1 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 15 | 1 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 13 | 1 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 12 | 1 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 8 | 1 |
| 19591487 | 10.1021/jm9005127 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine