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Compound Detail

CHEMBL5594742

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CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCC(F)F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594742
Phase Preclinical
Structure Type MOL
InChI Key PURCTPVNRDSZSF-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.32
ALogP
4
HBA
3
HBD
79.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17F3N4O2
MW 378.35
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.94

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.52 7.855 3.0 4
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.52 8.52 3.0 1
KM12
CHEMBL614709
 IC50 7.83 7.83 14.7 1
BaF3
CHEMBL614524
 IC50 6.78 6.685 165.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated... 39033612
NT-3 growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins ... 39033612
High affinity nerve growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins ... 39033612
KM12 IC50 = 14.7 nM 7.83 Antiproliferative activity against human KM12 cells incubated for 72 hrs by CCK8... 39033612
High affinity nerve growth factor receptor IC50 = 32.0 nM 7.5 Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated... 39033612
High affinity nerve growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated... 39033612
BaF3 IC50 = 165.7 nM 6.78 Antiproliferative activity against mouse BaF3 cells expressing TRKA G667C mutant... 39033612
BaF3 IC50 = 253.9 nM 6.59 Antiproliferative activity against mouse BaF3 cells expressing TRKA G595R mutant... 39033612

Literature References

PubMed DOI Target Context # Activities
39033612 10.1016/j.ejmech.2024.116640 High affinity nerve growth factor receptor 4
39033612 10.1016/j.ejmech.2024.116640 BaF3 2
39033612 10.1016/j.ejmech.2024.116640 NT-3 growth factor receptor 1
39033612 10.1016/j.ejmech.2024.116640 KM12 1
39033612 10.1016/j.ejmech.2024.116640 MCF7 1

Data from ChEMBL 36 via Core Engine