Compound Detail
CHEMBL4472914
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Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@@H](Nc3cncnc3)C4)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4472914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFLAQLCDMJRPFH-FQEVSTJZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
4.82
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 7.37 | 7.37 | 42.5 | 1 |
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 7.33 | 7.33 | 46.3 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 6.46 | 6.46 | 343.9 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.44 | 6.44 | 365.7 | 1 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 6.2 | 6.2 | 634.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 42.5 | nM | 7.37 | Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) express... | 31310125 |
| NT-3 growth factor receptor | IC50 | = | 46.3 | nM | 7.33 | Inhibition of His-tagged human TrkC expressed in baculovirus expression system u... | 31310125 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 343.9 | nM | 6.46 | Inhibition of His-tagged human TrkB expressed in baculovirus expression system u... | 31310125 |
| High affinity nerve growth factor receptor | IC50 | = | 365.7 | nM | 6.44 | Inhibition of His-tagged human TrkA expressed in baculovirus expression system u... | 31310125 |
| Discoidin domain-containing receptor 2 | IC50 | = | 634.0 | nM | 6.2 | Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using f... | 31310125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31310125 | 10.1021/acs.jmedchem.9b00365 | Epithelial discoidin domain-containing receptor 1 | 1 |
| 31310125 | 10.1021/acs.jmedchem.9b00365 | Discoidin domain-containing receptor 2 | 1 |
| 31310125 | 10.1021/acs.jmedchem.9b00365 | High affinity nerve growth factor receptor | 1 |
| 31310125 | 10.1021/acs.jmedchem.9b00365 | BDNF/NT-3 growth factors receptor | 1 |
| 31310125 | 10.1021/acs.jmedchem.9b00365 | NT-3 growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine