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Compound Detail

CHEMBL5421829

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Cc1c2cc(cc1C(=O)Nc1cc(CN3CCN(C)CC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421829
Phase Preclinical
Structure Type MOL
InChI Key ORGAJFAIHVVNPY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

687.8
MW (Da)
5.53
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H40F3N7O3
MW 687.77
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.96

Activity Summary

IC50 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.54 7.6825 2.9 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.5 7.8533 3.2 3
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.26 8.26 5.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 2.9 nM 8.54 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
High affinity nerve growth factor receptor IC50 = 3.18 nM 8.5 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
NT-3 growth factor receptor IC50 = 5.48 nM 8.26 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
High affinity nerve growth factor receptor IC50 = 15.7 nM 7.8 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
BaF3 IC50 = 33.71 nM 7.47 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... 37676745
BaF3 IC50 = 36.32 nM 7.44 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... 37676745
BaF3 IC50 = 52.56 nM 7.28 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G595R ... 37676745
High affinity nerve growth factor receptor IC50 = 54.77 nM 7.26 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 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