Compound Detail
CHEMBL4520113
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
COc1cc(CCC(=O)Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4520113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAXXGCGMDSLZMI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.60
ALogP
7
HBA
2
HBD
98.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 6.44 | 6.44 | 363.0 | 1 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 5.69 | 5.69 | 2046.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 88.0 | nM | 7.06 | Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr... | 31096153 |
| Glycogen synthase kinase-3 beta | IC50 | = | 363.0 | nM | 6.44 | Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPS... | 31096153 |
| Glycogen synthase kinase-3 alpha | IC50 | = | 2046.0 | nM | 5.69 | Inhibition of human recombinant full length GSK3alpha using YRRAAVPPSPSLSRHSSPHQ... | 31096153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31096153 | 10.1016/j.ejmech.2019.04.035 | Mitogen-activated protein kinase 14 | 1 |
| 31096153 | 10.1016/j.ejmech.2019.04.035 | Glycogen synthase kinase-3 beta | 1 |
| 31096153 | 10.1016/j.ejmech.2019.04.035 | Glycogen synthase kinase-3 alpha | 1 |
Data from ChEMBL 36 via Core Engine