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Compound Detail

CHEMBL5405759

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Cc1c2cc(cc1C(=O)Nc1cc(CN3CCOCC3)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405759
Phase Preclinical
Structure Type MOL
InChI Key AMUDMWQYJMAZGP-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

674.7
MW (Da)
5.61
ALogP
8
HBA
2
HBD
110.1
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 C36H37F3N6O4
MW 674.72
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.66 7.696 2.2 5
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.16 7.95 6.9 2
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.04 8.04 9.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 2.17 nM 8.66 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 G667C ... 37676745
High affinity nerve growth factor receptor IC50 = 6.9 nM 8.16 Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expres... 37676745
NT-3 growth factor receptor IC50 = 9.17 nM 8.04 Inhibition of TRKC (unknown origin) using Ser/Thr 06 as peptide substrate incuba... 37676745
High affinity nerve growth factor receptor IC50 = 18.42 nM 7.74 Inhibition of N-terminal hexa his tagged TRKA (485 to 795 residues) (unknown ori... 37676745
BaF3 IC50 = 22.14 nM 7.66 Antiproliferative activity against mouse BaF3 cells harbouring TRKA-F589L fusion... 37676745
BaF3 IC50 = 31.58 nM 7.5 Antiproliferative activity against mouse BaF3 cells harbouring ETV6-NTRK3 fusion... 37676745
BaF3 IC50 = 38.26 nM 7.42 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRK1 fusion... 37676745
BaF3 IC50 = 57.92 nM 7.24 Antiproliferative activity against mouse BaF3 cells harbouring CD74-NTRKIF 589L ... 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