Compound Detail
CHEMBL4587651
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CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5cnccn45)c3)cc(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL4587651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DUJMHEBMAPADNS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.15
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 7.94 | 7.94 | 11.5 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.48 | 7.48 | 33.3 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.38 | 7.38 | 41.6 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 7.36 | 7.36 | 43.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NT-3 growth factor receptor | IC50 | = | 11.48 | nM | 7.94 | Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 r... | 31271959 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 33.31 | nM | 7.48 | Inhibition of recombinant full length human His-tagged ABL1 expressed in baculov... | 31271959 |
| High affinity nerve growth factor receptor | IC50 | = | 41.61 | nM | 7.38 | Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 res... | 31271959 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 43.92 | nM | 7.36 | Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 res... | 31271959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31271959 | 10.1016/j.ejmech.2019.06.064 | High affinity nerve growth factor receptor | 1 |
| 31271959 | 10.1016/j.ejmech.2019.06.064 | BDNF/NT-3 growth factors receptor | 1 |
| 31271959 | 10.1016/j.ejmech.2019.06.064 | NT-3 growth factor receptor | 1 |
| 31271959 | 10.1016/j.ejmech.2019.06.064 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine