Compound Detail
CHEMBL4559959
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3ccnn3c2)c1
Basic Information
| ChEMBL ID | CHEMBL4559959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWIJZOWOWLGRSG-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
598.7
MW (Da)
6.64
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.18
Kd 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | Kd | 8.66 | 8.66 | 2.2 | 1 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 8.18 | 7.31 | 6.6 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 6.71 | 6.71 | 196.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | Kd | = | 2.2 | nM | 8.66 | Binding affinity to DDR1 (unknown origin) assessed as dissociation constant | 38452728 |
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 6.6 | nM | 8.18 | Inhibition of DDR1 (unknown origin) | 38452728 |
| Discoidin domain-containing receptor 2 | IC50 | = | 196.7 | nM | 6.71 | Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 r... | 32184973 |
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 359.5 | nM | 6.44 | Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 res... | 32184973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38452728 | 10.1016/j.ejmech.2024.116291 | Epithelial discoidin domain-containing receptor 1 | 2 |
| 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