Compound Detail
CHEMBL3629245
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COc1cc2c(c(O)c1Br)C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/2
Basic Information
| ChEMBL ID | CHEMBL3629245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQNPHDUBVHLQRF-GXJROLTPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
2.36
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase kinase kinase 7 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of TAK1 (unknown origin) | 26481152 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26481152 | 10.1016/j.bmc.2015.09.037 | Mitogen-activated protein kinase kinase kinase 7 | 1 |
Data from ChEMBL 36 via Core Engine