Compound Detail
CHEMBL2037217
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Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL2037217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYOQLZRIQOKDAI-NTFVMDSBSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
7.03
ALogP
6
HBA
3
HBD
93.0
PSA (Ų)
0.19
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.92 | 6.435 | 120.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 49.0 | nM | 7.31 | Inhibition of TRKA by HTRF assay | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKB | 24900443 |
| NON-PROTEIN TARGET | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against mouse BA/F3 cells expressing Tel-TRKC | 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 | = | 2200.0 | nM | 5.66 | 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 | High affinity nerve growth factor receptor | 1 |
| 24900443 | 10.1021/ml200261d | ADMET | 1 |
Data from ChEMBL 36 via Core Engine