Compound Detail
CHEMBL5075462
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Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(C(=O)C4CC4)C3)cc2)cnn1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5075462 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | COCCKGDYQJAXBC-VQSVVBPOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
653.8
MW (Da)
4.36
ALogP
7
HBA
4
HBD
151.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitogen-activated protein kinase 14 | IC50 | = | 92.0 | nM | 7.04 | Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRE... | 34506142 |
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET Na... | 34506142 |
| Discoidin domain-containing receptor 2 | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of DDR2 (unknown origin) expressed in HEK293T cells using NanoBRET Na... | 34506142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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