Compound Detail
CHEMBL4570381
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
CCN(c1cncnc1)[C@@H]1Cc2ccc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL4570381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIWDHNDUIDAYMO-XMMPIXPASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
5.24
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.39
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 6.82 | 6.82 | 150.5 | 1 |
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 6.56 | 6.56 | 278.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 6.4 | 6.4 | 398.3 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 6.25 | 6.25 | 569.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epithelial discoidin domain-containing receptor 1 | IC50 | = | 150.5 | nM | 6.82 | Inhibition of GST-tagged recombinant human DDR1 (440 to 876 amino acids) express... | 31310125 |
| NT-3 growth factor receptor | IC50 | = | 278.0 | nM | 6.56 | Inhibition of His-tagged human TrkC expressed in baculovirus expression system u... | 31310125 |
| High affinity nerve growth factor receptor | IC50 | = | 398.3 | nM | 6.4 | Inhibition of His-tagged human TrkA expressed in baculovirus expression system u... | 31310125 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 569.0 | nM | 6.25 | Inhibition of His-tagged human TrkB expressed in baculovirus expression system u... | 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