Compound Detail
CHEMBL4544048
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CCc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
Basic Information
| ChEMBL ID | CHEMBL4544048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUDJLSWOUHMLOU-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
5.63
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 6.45 | 6.45 | 357.1 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 6.0 | 6.0 | 989.3 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 5.31 | 5.31 | 4934.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 357.1 | nM | 6.45 | Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 res... | 32184973 |
| Bcr/Abl fusion protein | IC50 | = | 989.3 | nM | 6.0 | Inhibition of human recombinant full length His-tagged Bcr-Abl expressed in bacu... | 32184973 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 4934.0 | nM | 5.31 | Inhibition of human recombinant His-tagged c-Kit cytoplasmic domain (544 to 976 ... | 32184973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32184973 | 10.1021/acsmedchemlett.9b00495 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 32184973 | 10.1021/acsmedchemlett.9b00495 | Discoidin domain-containing receptor 2 | 1 |
| 32184973 | 10.1021/acsmedchemlett.9b00495 | Bcr/Abl fusion protein | 1 |
| 32184973 | 10.1021/acsmedchemlett.9b00495 | Mast/stem cell growth factor receptor Kit | 1 |
Data from ChEMBL 36 via Core Engine