Compound Detail
CHEMBL270608
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COc1ccc(NC(=O)c2ccc(-c3cc(-c4nnc(C)o4)ccc3C)cc2)cc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL270608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPNDZYJBDZIKBN-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
5.03
ALogP
7
HBA
1
HBD
83.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.08
Ki 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | Ki | 5.8 | 5.8 | 1600.0 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | Ki | = | 1600.0 | nM | 5.8 | Inhibition of p38alpha by fluorescence polarization assay | 17981461 |
| Mitogen-activated protein kinase 14 | Ki | = | 1600.0 | nM | 5.8 | Inhibition of purified human p38alpha | 18006306 |
| Tyrosine-protein kinase Lck | Ki | = | 2800.0 | nM | 5.55 | Inhibition of Lck | 18006306 |
| Tyrosine-protein kinase Lck | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of Lck | 18006306 |
| Mitogen-activated protein kinase 14 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of p38alpha by fluorescence polarization assay | 17981461 |
| Mitogen-activated protein kinase 14 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of purified human p38alpha | 18006306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17981461 | 10.1016/j.bmcl.2007.10.043 | Mitogen-activated protein kinase 14 | 2 |
| 18006306 | 10.1016/j.bmcl.2007.10.076 | Mitogen-activated protein kinase 10 | 2 |
| 18006306 | 10.1016/j.bmcl.2007.10.076 | Tyrosine-protein kinase Lck | 2 |
| 18006306 | 10.1016/j.bmcl.2007.10.076 | Mitogen-activated protein kinase 14 | 2 |
Data from ChEMBL 36 via Core Engine