Compound Detail
CHEMBL2037212
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CN1CCN(c2ccc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4ccc[nH]4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL2037212 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFRVOUXNNFZCAX-ITYLOYPMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
586.6
MW (Da)
6.27
ALogP
5
HBA
4
HBD
92.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.44 | 6.305 | 360.0 | 4 |
| ADMET CHEMBL612558 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of TRKA by HTRF assay | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKA | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 440.0 | nM | 6.36 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-KDR | 24900443 |
| ADMET | IC50 | = | 2100.0 | nM | 5.68 | Antiproliferative activity against wild type mouse BA/F3 cells in presence of IL... | 24900443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900443 | 10.1021/ml200261d | NON-PROTEIN TARGET | 4 |
| 24900443 | 10.1021/ml200261d | High affinity nerve growth factor receptor | 1 |
| 24900443 | 10.1021/ml200261d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine