Compound Detail
CHEMBL3785573
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Basic Information
| ChEMBL ID | CHEMBL3785573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXYWLUPPWXUGMI-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.24
ALogP
5
HBA
2
HBD
86.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2366565 | IC50 | 6.11 | 6.11 | 770.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.0 | 4.775 | 10000.0 | 4 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 770.0 | nM | 6.11 | Inhibition of pig brain GSK3alpha/GSK3beta using GS-1 as substrate | 27019296 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of human recombinant CDK5/p25 using histone H1 as substrate | 27019296 |
| NON-PROTEIN TARGET | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human HCT116 cells after 48 hrs by Hoechst 33... | 27019296 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human HuH7 cells after 48 hrs by Hoechst 3342... | 27019296 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human Caco2 cells after 48 hrs by Hoechst 334... | 27019296 |
| MDA-MB-231 | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by Hoechs... | 27019296 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Antiproliferative activity against human PC3 cells after 48 hrs by Hoechst 3342 ... | 27019296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27019296 | 10.1016/j.ejmech.2016.02.072 | NON-PROTEIN TARGET | 4 |
| 27019296 | 10.1016/j.ejmech.2016.02.072 | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 27019296 | 10.1016/j.ejmech.2016.02.072 | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | 1 |
| 27019296 | 10.1016/j.ejmech.2016.02.072 | Glycogen synthase kinase-3 | 1 |
| 27019296 | 10.1016/j.ejmech.2016.02.072 | Unchecked | 1 |
| 27019296 | 10.1016/j.ejmech.2016.02.072 | MDA-MB-231 | 1 |
| 27019296 | 10.1016/j.ejmech.2016.02.072 | NCI-H727 | 1 |
Data from ChEMBL 36 via Core Engine