Compound Detail
CHEMBL4204681
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COc1ccc(Cn2c(SCC(=O)Nc3nc4ccc(C(F)(F)F)cc4s3)nc3c(c2=O)SCC3)cc1
Basic Information
| ChEMBL ID | CHEMBL4204681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWANPHKGQQZYJY-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
5.31
ALogP
9
HBA
1
HBD
86.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.05
EC50 1 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Casein kinase I isoform delta CHEMBL4484 | IC50 | 7.05 | 6.83 | 90.0 | 3 |
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| Protein-serine O-palmitoleoyltransferase porcupine CHEMBL1255163 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| Casein kinase I isoform delta CHEMBL2828 | EC50 | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Casein kinase I isoform delta | IC50 | = | 90.0 | nM | 7.05 | Inhibition of rat recombinant CK1delta kinase domain using alpha-casein as subst... | 29630366 |
| Casein kinase I isoform delta | IC50 | = | 90.0 | nM | 7.05 | Inhibition of rat GST-tagged CK1delta M82F mutant at 10 uM using alpha-casein as... | 29630366 |
| Casein kinase I isoform delta | IC50 | = | 410.0 | nM | 6.39 | Inhibition of full-length rat GST-tagged CK1delta using alpha-casein as substrat... | 29630366 |
| Casein kinase I isoform epsilon | IC50 | = | 560.0 | nM | 6.25 | Inhibition of human recombinant CK1epsilon using alpha-casein as substrate after... | 29630366 |
| Protein-serine O-palmitoleoyltransferase porcupine | IC50 | = | 710.0 | nM | 6.15 | Inhibition of porcupine in HEK293T cells transfected with Wnt3A-expressing vecto... | 29630366 |
| Casein kinase I isoform delta | EC50 | = | 1470.0 | nM | 5.83 | Inhibition of CK1delta in HEK293T cells assessed as stimulation of Wnt/beta-cate... | 29630366 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29630366 | 10.1021/acs.jmedchem.8b00095 | Casein kinase I isoform delta | 6 |
| 29630366 | 10.1021/acs.jmedchem.8b00095 | Protein-serine O-palmitoleoyltransferase porcupine | 2 |
| 29630366 | 10.1021/acs.jmedchem.8b00095 | HEK-293T | 2 |
| 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