Compound Detail
CHEMBL3394110
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CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(SC3CCC(C(=O)O)CC3O)n2C2CCCCC2)ccn1
Basic Information
| ChEMBL ID | CHEMBL3394110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNXYLXPOVFQCEW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
5.92
ALogP
7
HBA
3
HBD
117.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.1 | 7.1 | 79.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.38 | 6.38 | 416.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 79.0 | nM | 7.1 | Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELIS... | 25475894 |
| Mitogen-activated protein kinase 14 | IC50 | = | 416.0 | nM | 6.38 | Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ... | 25475894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25475894 | 10.1021/jm501557a | Mitogen-activated protein kinase 10 | 1 |
| 25475894 | 10.1021/jm501557a | Mitogen-activated protein kinase 14 | 1 |
| 25475894 | 10.1021/jm501557a | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine