Compound Detail
CHEMBL4856835
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CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cccc(F)c3F)C4(C)C)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4856835 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDWUFEKTWXEZTN-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
3.94
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| KM12 CHEMBL614709 | IC50 | 6.67 | 6.67 | 216.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.19 | 4.19 | 64180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NT-3 growth factor receptor | IC50 | = | 13.0 | nM | 7.89 | Inhibition of N-terminal GST-tagged human TRKC (456 to 825 residues) expressed i... | 34171657 |
| High affinity nerve growth factor receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed i... | 34171657 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 23.0 | nM | 7.64 | Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed i... | 34171657 |
| KM12 | IC50 | = | 216.0 | nM | 6.67 | Antiproliferative activity against human KM12 cells assessed as inhibition of ce... | 34171657 |
| A549 | IC50 | = | 64180.0 | nM | 4.19 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 34171657 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34171657 | 10.1016/j.ejmech.2021.113627 | Unchecked | 2 |
| 34171657 | 10.1016/j.ejmech.2021.113627 | High affinity nerve growth factor receptor | 1 |
| 34171657 | 10.1016/j.ejmech.2021.113627 | BDNF/NT-3 growth factors receptor | 1 |
| 34171657 | 10.1016/j.ejmech.2021.113627 | NT-3 growth factor receptor | 1 |
| 34171657 | 10.1016/j.ejmech.2021.113627 | KM12 | 1 |
| 34171657 | 10.1016/j.ejmech.2021.113627 | A549 | 1 |
| 34171657 | 10.1016/j.ejmech.2021.113627 | THLE-2 | 1 |
Data from ChEMBL 36 via Core Engine