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Compound Detail

CHEMBL5422091

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Cc1cn(-c2cc(NC(=O)c3cc4cc(c3C)C#Cc3cnc5ccc(nn35)C(=O)NCCCCCCCO4)cc(C(F)(F)F)c2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422091
Phase Preclinical
Structure Type MOL
InChI Key UUEKSMCPYQPFQV-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

655.7
MW (Da)
6.28
ALogP
8
HBA
2
HBD
115.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H32F3N7O3
MW 655.68
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -0.92

Activity Summary

IC50 8 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.64 7.8975 2.3 4
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.15 7.61 7.1 3
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.95 7.95 11.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 2.28 nM 8.64 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
High affinity nerve growth factor receptor IC50 = 7.08 nM 8.15 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
NT-3 growth factor receptor IC50 = 11.29 nM 7.95 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
BaF3 IC50 = 11.19 nM 7.95 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... 37676745
BaF3 IC50 = 18.82 nM 7.72 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... 37676745
High affinity nerve growth factor receptor IC50 = 33.36 nM 7.48 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
BaF3 IC50 = 51.96 nM 7.28 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G595R ... 37676745
High affinity nerve growth factor receptor IC50 = 63.35 nM 7.2 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