Compound Detail
CHEMBL4590224
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CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(-c2cnc3cnccn23)cc(C(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL4590224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSKXRJGYFZUWDS-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
8.02
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 7.17 | 7.17 | 66.9 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 5.58 | 5.58 | 2631.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 66.9 | nM | 7.17 | Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 res... | 32184973 |
| Discoidin domain-containing receptor 2 | IC50 | = | 2631.0 | nM | 5.58 | Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 r... | 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