Compound Detail
CHEMBL4435100
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CC[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4435100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGYSAXDYYWORIW-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
5.01
ALogP
6
HBA
1
HBD
64.6
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 7.44 | 7.44 | 36.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 36.4 | nM | 7.44 | Inhibition of human recombinant GST-tagged DDR1 (440 to 876 residues) expressed ... | 27219676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27219676 | 10.1021/acs.jmedchem.6b00140 | Tyrosine-protein kinase ABL1 | 1 |
| 27219676 | 10.1021/acs.jmedchem.6b00140 | Epithelial discoidin domain-containing receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine