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Compound Detail

CHEMBL5415833

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Cc1c2cc(cc1C(=O)Nc1cc(N3CCC(N4CCOCC4)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415833
Phase Preclinical
Structure Type MOL
InChI Key BXKMPBRSKYRFNY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

743.8
MW (Da)
6.08
ALogP
9
HBA
2
HBD
113.3
PSA (Ų)
0.24
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H44F3N7O4
MW 743.83
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness -1.00

Activity Summary

IC50 8 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.47 7.67 3.4 3
BaF3
CHEMBL614524
 IC50 8.42 7.6025 3.8 4
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.07 8.07 8.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 3.35 nM 8.47 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
BaF3 IC50 = 3.78 nM 8.42 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
NT-3 growth factor receptor IC50 = 8.51 nM 8.07 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
High affinity nerve growth factor receptor IC50 = 26.06 nM 7.58 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
BaF3 IC50 = 29.49 nM 7.53 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... 37676745
BaF3 IC50 = 51.11 nM 7.29 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... 37676745
BaF3 IC50 = 67.69 nM 7.17 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G595R ... 37676745
High affinity nerve growth factor receptor IC50 = 108.8 nM 6.96 Inhibition of TRKA G595R mutant (unknown origin) expressed in baculovirus expres... 37676745

Literature References

PubMed DOI Target Context # Activities
37676745 10.1021/acs.jmedchem.3c00899 BaF3 6
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