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Compound Detail

CHEMBL5593896

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Fc1ccc(OCC(F)F)c(CNc2ccc3[nH]nc(-n4ccnn4)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593896
Phase Preclinical
Structure Type MOL
InChI Key CGCAUJNXCRBIGQ-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 -1.96

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.7 7.9075 2.0 4
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.4 8.4 4.0 1
KM12
CHEMBL614709
 IC50 8.01 8.01 9.8 1
BaF3
CHEMBL614524
 IC50 6.88 6.875 131.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of TRKA F589L mutant (unknown origin) using TK as substrate incubated... 39033612
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of TRKA (unknown origin) using TK as substrate incubated for 30 mins ... 39033612
NT-3 growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of TRKC (unknown origin) using TK as substrate incubated for 40 mins ... 39033612
KM12 IC50 = 9.8 nM 8.01 Antiproliferative activity against human KM12 cells incubated for 72 hrs by CCK8... 39033612
High affinity nerve growth factor receptor IC50 = 61.0 nM 7.21 Inhibition of TRKA G667C mutant (unknown origin) using TK as substrate incubated... 39033612
High affinity nerve growth factor receptor IC50 = 63.0 nM 7.2 Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated... 39033612
BaF3 IC50 = 131.8 nM 6.88 Antiproliferative activity against mouse BaF3 cells expressing TRKA G595R mutant... 39033612
BaF3 IC50 = 136.2 nM 6.87 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