Compound Detail
CHEMBL5086352
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CC(NC(=O)c1cnn(C)c1N)c1ccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)NC2CCCN(S(C)(=O)=O)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5086352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATCIIHRALMXYKU-WISNAQHKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
615.8
MW (Da)
2.49
ALogP
8
HBA
4
HBD
168.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 5.64 | 5.64 | 2270.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 5.53 | 5.53 | 2970.0 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 5.13 | 5.13 | 7460.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 2270.0 | nM | 5.64 | Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET Na... | 34506142 |
| Mitogen-activated protein kinase 14 | IC50 | = | 2970.0 | nM | 5.53 | Inhibition of p38alpha (unknown origin) expressed in HEK293T cells using NanoBRE... | 34506142 |
| Discoidin domain-containing receptor 2 | IC50 | = | 7460.0 | nM | 5.13 | 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