Compound Detail
CHEMBL4471343
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Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@H]4C)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4471343 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMJJZRAAQMUAFH-MRXNPFEDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
5.37
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 6.49 | 6.49 | 326.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 326.0 | nM | 6.49 | 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 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 27219676 | 10.1021/acs.jmedchem.6b00140 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine