Compound Detail
CHEMBL4213046
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COc1cccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)c1OC
Basic Information
| ChEMBL ID | CHEMBL4213046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASNBCMDJKIZLOU-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
5.32
ALogP
10
HBA
1
HBD
95.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase I isoform delta CHEMBL4484 | IC50 | 6.68 | 6.48 | 210.0 | 3 |
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 5.91 | 5.91 | 1230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase I isoform delta | IC50 | = | 210.0 | nM | 6.68 | Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as... | 29630366 |
| Casein kinase I isoform delta | IC50 | = | 230.0 | nM | 6.64 | Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as subst... | 29630366 |
| Casein kinase I isoform delta | IC50 | = | 760.0 | nM | 6.12 | Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrat... | 29630366 |
| Casein kinase I isoform epsilon | IC50 | = | 1230.0 | nM | 5.91 | Inhibition of human recombinant CK1epsilon using alpha-casein as substrate after... | 29630366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29630366 | 10.1021/acs.jmedchem.8b00095 | Casein kinase I isoform delta | 3 |
| 29630366 | 10.1021/acs.jmedchem.8b00095 | Casein kinase I isoform epsilon | 1 |
| 29630366 | 10.1021/acs.jmedchem.8b00095 | Casein kinase I isoform alpha | 1 |
| 29630366 | 10.1021/acs.jmedchem.8b00095 | Casein kinase I isoform gamma-3 | 1 |
Data from ChEMBL 36 via Core Engine