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Compound Detail

CHEMBL5594048

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Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4cncn4)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5594048
Phase Preclinical
Structure Type MOL
InChI Key RSRCBHDMPNBSTN-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.54
ALogP
6
HBA
2
HBD
80.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F3N6O
MW 388.35
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.21

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.0 8.33 1.0 4
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.7 8.7 2.0 1
KM12
CHEMBL614709
 IC50 8.24 8.24 5.7 1
BaF3
CHEMBL614524
 IC50 7.26 7.225 54.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated... 39033612
High affinity nerve growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins ... 39033612
NT-3 growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins ... 39033612
KM12 IC50 = 5.7 nM 8.24 Antiproliferative activity against human KM12 cells incubated for 72 hrs by CCK8... 39033612
High affinity nerve growth factor receptor IC50 = 19.0 nM 7.72 Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated... 39033612
High affinity nerve growth factor receptor IC50 = 25.0 nM 7.6 Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated... 39033612
BaF3 IC50 = 54.5 nM 7.26 Antiproliferative activity against mouse BaF3 cells expressing TRKA G595R mutant... 39033612
BaF3 IC50 = 64.1 nM 7.19 Antiproliferative activity against mouse BaF3 cells expressing TRKA G667C 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