Compound Detail
CHEMBL5438621
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Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCCO4)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL5438621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWYZLHQIBDNFFL-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
669.7
MW (Da)
6.67
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 8.12 | 7.66 | 7.5 | 2 |
| BaF3 CHEMBL614524 | IC50 | 8.09 | 7.6 | 8.2 | 3 |
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 7.56 | 7.56 | 27.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity nerve growth factor receptor | IC50 | = | 7.5 | nM | 8.12 | Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... | 37676745 |
| BaF3 | IC50 | = | 8.21 | nM | 8.09 | Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... | 37676745 |
| NT-3 growth factor receptor | IC50 | = | 27.75 | nM | 7.56 | Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... | 37676745 |
| BaF3 | IC50 | = | 32.18 | nM | 7.49 | Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... | 37676745 |
| BaF3 | IC50 | = | 59.74 | nM | 7.22 | Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... | 37676745 |
| High affinity nerve growth factor receptor | IC50 | = | 63.42 | nM | 7.2 | Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... | 37676745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37676745 | 10.1021/acs.jmedchem.3c00899 | BaF3 | 4 |
| 37676745 | 10.1021/acs.jmedchem.3c00899 | High affinity nerve growth factor receptor | 3 |
| 37676745 | 10.1021/acs.jmedchem.3c00899 | NT-3 growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine