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Compound Detail

CHEMBL5412694

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O=C1Nc2ccc(NCc3cc(F)cc(F)c3)cc2/C1=C/c1cnc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5412694
Phase Preclinical
Structure Type MOL
InChI Key GJKJRHCPSRGVLC-IDUWFGFVSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
3.79
ALogP
3
HBA
3
HBD
69.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14F2N4O
MW 352.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.08

Activity Summary

IC50 9 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 8.115 2.0 4
BaF3
CHEMBL614524
 IC50 8.15 7.2267 7.0 3
KM12
CHEMBL614709
 IC50 8.01 8.01 9.8 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.89 7.89 13.0 1

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 N-terminal GST-tagged human recombinant TRKA F589L mutant (440 to ... 37030091
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of N-terminal GST-tagged human recombinant wild type TRKA (440 to end... 37030091
BaF3 IC50 = 7.0 nM 8.15 Antiproliferative activity against mouse BaF3 cells expressing TRKA F589L mutant... 37030091
KM12 IC50 = 9.8 nM 8.01 Antiproliferative activity against human KM12 cells assessed as inhibition of ce... 37030091
NT-3 growth factor receptor IC50 = 13.0 nM 7.89 Inhibition of N-terminal His-tagged human recombinant TRKC (507 to end residues)... 37030091
High affinity nerve growth factor receptor IC50 = 16.0 nM 7.8 Inhibition of N-terminal GST-tagged human recombinant TRKA G667C mutant (440 to ... 37030091
High affinity nerve growth factor receptor IC50 = 36.0 nM 7.44 Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to ... 37030091
BaF3 IC50 = 71.0 nM 7.15 Antiproliferative activity against mouse BaF3 cells expressing TRKA G667C mutant... 37030091
BaF3 IC50 = 421.3 nM 6.38 Antiproliferative activity against mouse BaF3 cells expressing TRKA G595R mutant... 37030091

Literature References

PubMed DOI Target Context # Activities
37030091 10.1016/j.ejmech.2023.115291 High affinity nerve growth factor receptor 4
37030091 10.1016/j.ejmech.2023.115291 BaF3 3
37030091 10.1016/j.ejmech.2023.115291 NT-3 growth factor receptor 1
37030091 10.1016/j.ejmech.2023.115291 KM12 1

Data from ChEMBL 36 via Core Engine