Compound Detail
CHEMBL2037221
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CCN(CC)CCNC(=O)c1c[nH]c(/C=C2\C(=O)Nc3cc(Nc4cccc(NC(=O)c5cc(N6CCN(C)CC6)cc(C(F)(F)F)c5)c4)ccc32)c1
Basic Information
| ChEMBL ID | CHEMBL2037221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QTGGPQXZCLZMSN-VQNDASPWSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
728.8
MW (Da)
6.35
ALogP
7
HBA
5
HBD
124.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.22 | 7.6425 | 6.0 | 4 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of TRKA by HTRF assay | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 9.0 | nM | 8.05 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKA | 24900443 |
| BDNF/NT-3 growth factors receptor | IC50 | = | 19.0 | nM | 7.72 | Inhibition of TRKB by HTRF assay | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 22.0 | nM | 7.66 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-KDR | 24900443 |
| ADMET | IC50 | = | 5200.0 | nM | 5.28 | 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 | 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