Compound Detail
CHEMBL4778587
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CCCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1
Basic Information
| ChEMBL ID | CHEMBL4778587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOSAVSWAPDPQJU-MHZLTWQESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
4.37
ALogP
6
HBA
4
HBD
131.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.77 | 7.76 | 17.0 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 5.28 | 5.28 | 5250.0 | 1 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 4.87 | 4.87 | 13600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRE... | 34506142 |
| Mitogen-activated protein kinase 14 | IC50 | = | 17.7 | nM | 7.75 | Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK... | 33035818 |
| Discoidin domain-containing receptor 2 | IC50 | = | 5250.0 | nM | 5.28 | Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET Na... | 34506142 |
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 13600.0 | nM | 4.87 | Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET Na... | 34506142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33035818 | 10.1016/j.ejmech.2020.112721 | Mitogen-activated protein kinase 14 | 2 |
| 34506142 | 10.1021/acs.jmedchem.1c00868 | Discoidin domain-containing receptor 2 | 2 |
| 34506142 | 10.1021/acs.jmedchem.1c00868 | Epithelial discoidin domain-containing receptor 1 | 2 |
| 34506142 | 10.1021/acs.jmedchem.1c00868 | Mitogen-activated protein kinase 14 | 2 |
Data from ChEMBL 36 via Core Engine