Compound Detail
CHEMBL4452170
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O=C(Cc1ccc(F)cc1)Nc1cc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(F)cc2)ccn1
Basic Information
| ChEMBL ID | CHEMBL4452170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXPZLYDUMUHVRJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
6.89
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.82 | 5.82 | 1499.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr... | 31096153 |
| Glycogen synthase kinase-3 beta | IC50 | = | 1499.0 | nM | 5.82 | Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPS... | 31096153 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31096153 | 10.1016/j.ejmech.2019.04.035 | ADMET | 2 |
| 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 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine