Compound Detail
CHEMBL3337852
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3337852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBTJUODXIFKNPD-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
375.3
MW (Da)
2.92
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.55
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
| Casein kinase I isoform delta CHEMBL4484 | IC50 | 6.52 | 6.49 | 300.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.44 | 6.42 | 360.0 | 2 |
| HT-29 CHEMBL384 | EC50 | 6.34 | 6.34 | 460.0 | 1 |
| Casein kinase I isoform epsilon CHEMBL4937 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human A2780 cells after 48 hrs by MTT assay | 25191940 |
| Casein kinase I isoform delta | IC50 | = | 300.0 | nM | 6.52 | Inhibition of GST-tagged rat CK1delta expressed in Escherichia coli using GST-p5... | 25191940 |
| Casein kinase I isoform delta | IC50 | = | 350.0 | nM | 6.46 | Inhibition of rat CK1delta kinetic domain expressed in Escherichia coli using GS... | 25191940 |
| NON-PROTEIN TARGET | EC50 | = | 360.0 | nM | 6.44 | Cytotoxicity against human BxPC3 cells after 48 hrs by MTT assay | 25191940 |
| NON-PROTEIN TARGET | EC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human AC1M88 cells after 48 hrs by MTT assay | 25191940 |
| HT-29 | EC50 | = | 460.0 | nM | 6.34 | Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay | 25191940 |
| Casein kinase I isoform epsilon | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human recombinant CK1epsilon expressed in Escherichia coli using G... | 25191940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25191940 | 10.1021/jm500600b | NON-PROTEIN TARGET | 7 |
| 25191940 | 10.1021/jm500600b | Casein kinase I isoform delta | 2 |
| 25191940 | 10.1021/jm500600b | A2780 | 1 |
| 25191940 | 10.1021/jm500600b | HT-29 | 1 |
| 25191940 | 10.1021/jm500600b | MCF7 | 1 |
| 25191940 | 10.1021/jm500600b | Casein kinase I isoform epsilon | 1 |
| 25191940 | 10.1021/jm500600b | Casein kinase I isoform gamma-3 | 1 |
Data from ChEMBL 36 via Core Engine