Compound Detail
CHEMBL3394108
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CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc(S/C=C\C(=O)O)n2CC2CCCO2)ccn1
Basic Information
| ChEMBL ID | CHEMBL3394108 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSQAJMDTOWUMOF-XFXZXTDPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
482.5
MW (Da)
4.58
ALogP
7
HBA
2
HBD
106.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 10 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELIS... | 25475894 |
| Mitogen-activated protein kinase 14 | IC50 | = | 223.0 | nM | 6.65 | Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ... | 25475894 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25475894 | 10.1021/jm501557a | Unchecked | 3 |
| 25475894 | 10.1021/jm501557a | Fibroblast growth factor receptor 3 | 2 |
| 25475894 | 10.1021/jm501557a | Mitogen-activated protein kinase 10 | 2 |
| 25475894 | 10.1021/jm501557a | Mitogen-activated protein kinase 14 | 2 |
| 25475894 | 10.1021/jm501557a | Tyrosine-protein kinase BTK | 1 |
| 25475894 | 10.1021/jm501557a | Tyrosine-protein kinase ZAP-70 | 1 |
| 25475894 | 10.1021/jm501557a | Fibroblast growth factor receptor 1 | 1 |
| 25475894 | 10.1021/jm501557a | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 25475894 | 10.1021/jm501557a | Ephrin type-B receptor 4 | 1 |
| 25475894 | 10.1021/jm501557a | Epidermal growth factor receptor | 1 |
| 25475894 | 10.1021/jm501557a | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 25475894 | 10.1021/jm501557a | Casein kinase I isoform gamma-3 | 1 |
| 25475894 | 10.1021/jm501557a | Tyrosine-protein kinase CSK | 1 |
| 25475894 | 10.1021/jm501557a | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 25475894 | 10.1021/jm501557a | RAC-alpha serine/threonine-protein kinase | 1 |
| 25475894 | 10.1021/jm501557a | Calcium/calmodulin-dependent protein kinase type II subunit beta | 1 |
| 25475894 | 10.1021/jm501557a | Cyclin-dependent kinase 2 | 1 |
| 25475894 | 10.1021/jm501557a | ALK tyrosine kinase receptor | 1 |
| 25475894 | 10.1021/jm501557a | Aurora kinase A | 1 |
| 25475894 | 10.1021/jm501557a | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine