Compound Detail
CHEMBL3394112
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COC(Cn1c(SC2CCC(C(=O)O)CC2O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC(C)=O)c1)OC
Basic Information
| ChEMBL ID | CHEMBL3394112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRBCLMPGNQXVQO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
558.6
MW (Da)
4.03
ALogP
9
HBA
3
HBD
135.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| Mitogen-activated protein kinase 10 CHEMBL2637 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 135.0 | nM | 6.87 | Inhibition of p38alpha (unknown origin) assessed as phosphorylation of ATF-2 by ... | 25475894 |
| Mitogen-activated protein kinase 10 | IC50 | = | 2010.0 | nM | 5.7 | Inhibition of JNK3 (unknown origin) assessed as phosphorylation of ATF-2 by ELIS... | 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 | ALK tyrosine kinase receptor | 1 |
| 25475894 | 10.1021/jm501557a | Aurora kinase A | 1 |
| 25475894 | 10.1021/jm501557a | Cyclin-dependent kinase 2 | 1 |
| 25475894 | 10.1021/jm501557a | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine