Compound Detail
CHEMBL5183862
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Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)OCCCCC(=O)NCCN(C)c1ccc3ncc(n3n1)C#C2
Basic Information
| ChEMBL ID | CHEMBL5183862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSTIMZHRJKXPQP-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
625.0
MW (Da)
5.48
ALogP
7
HBA
2
HBD
100.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 7.92 | 6.8675 | 12.0 | 4 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.49 | 7.19 | 32.4 | 2 |
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 6.99 | 6.99 | 102.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 12.0 | nM | 7.92 | Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA G... | 35426680 |
| High affinity nerve growth factor receptor | IC50 | = | 32.4 | nM | 7.49 | Inhibition of TRKA G667C mutant (unknown origin) using Ser/Thr 06 peptide as sub... | 35426680 |
| NT-3 growth factor receptor | IC50 | = | 102.2 | nM | 6.99 | Inhibition of TRKC (unknown origin) using Ser/Thr 06 peptide as substrate incuba... | 35426680 |
| High affinity nerve growth factor receptor | IC50 | = | 128.1 | nM | 6.89 | Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknow... | 35426680 |
| BaF3 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against mouse BaF3 cells expressing ETV6 fused TRKC a... | 35426680 |
| BaF3 | IC50 | = | 270.0 | nM | 6.57 | Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA a... | 35426680 |
| BaF3 | IC50 | = | 550.0 | nM | 6.26 | Antiproliferative activity against mouse BaF3 cells expressing CD74 fused TRKA G... | 35426680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35426680 | 10.1021/acs.jmedchem.2c00308 | BaF3 | 4 |
| 35426680 | 10.1021/acs.jmedchem.2c00308 | High affinity nerve growth factor receptor | 3 |
| 35426680 | 10.1021/acs.jmedchem.2c00308 | NT-3 growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine