Compound Detail
CHEMBL2037214
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O=C1Nc2cc(Nc3cccc(NC(=O)c4cc(N5CCN(CCO)CC5)cc(C(F)(F)F)c4)c3)ccc2/C1=C/c1ccc[nH]1
Basic Information
| ChEMBL ID | CHEMBL2037214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROGVCVXQLSVUBO-CEUNXORHSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
5.64
ALogP
6
HBA
5
HBD
112.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.1 | 6.4875 | 79.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BDNF/NT-3 growth factors receptor | IC50 | = | 35.0 | nM | 7.46 | Inhibition of TRKB by HTRF assay | 24900443 |
| High affinity nerve growth factor receptor | IC50 | = | 68.0 | nM | 7.17 | Inhibition of TRKA by HTRF assay | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 79.0 | nM | 7.1 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKA | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 4900.0 | nM | 5.31 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-KDR | 24900443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900443 | 10.1021/ml200261d | NON-PROTEIN TARGET | 4 |
| 24900443 | 10.1021/ml200261d | BDNF/NT-3 growth factors receptor | 1 |
| 24900443 | 10.1021/ml200261d | High affinity nerve growth factor receptor | 1 |
| 24900443 | 10.1021/ml200261d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine