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Compound Detail

CHEMBL4856292

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O=C(Nc1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12)N1CC[C@@H](O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856292
Phase Preclinical
Structure Type MOL
InChI Key NYNZQNWKBKUAII-KDOFPFPSSA-N
6
Targets
20
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
2.95
ALogP
6
HBA
2
HBD
86.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F2N6O2
MW 428.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.76

Activity Summary

IC50 20 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NT-3 growth factor receptor
CHEMBL5608
 IC50 9.0 8.785 1.0 2
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.54 8.435 2.9 2
Unchecked
CHEMBL612545
 IC50 8.48 7.0929 3.3 7
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.47 7.568 3.4 5
KM12
CHEMBL614709
 IC50 8.15 8.15 7.1 1
BaF3
CHEMBL614524
 IC50 6.58 6.1033 260.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of N-terminal GST-tagged human TRKC (456 to 825 residues) expressed i... 34171657
NT-3 growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovir... 35617855
BDNF/NT-3 growth factors receptor IC50 = 2.9 nM 8.54 Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovir... 35617855
Unchecked IC50 = 3.28 nM 8.48 Inhibition of TRKC G696A mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
High affinity nerve growth factor receptor IC50 = 3.4 nM 8.47 Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed i... 34171657
High affinity nerve growth factor receptor IC50 = 3.9 nM 8.41 Inhibition of wildtype human TRKA using poly (Glu,Tyr) 4:1 as substrate in prese... 34303872
High affinity nerve growth factor receptor IC50 = 4.1 nM 8.39 Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovir... 35617855
BDNF/NT-3 growth factors receptor IC50 = 4.7 nM 8.33 Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed i... 34171657
KM12 IC50 = 7.1 nM 8.15 Antiproliferative activity against human KM12 cells assessed as inhibition of ce... 35617855
Unchecked IC50 = 20.7 nM 7.68 Inhibition of TRKA L657M mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Unchecked IC50 = 52.1 nM 7.28 Inhibition of TRKA F589L mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Unchecked IC50 = 80.2 nM 7.1 Inhibition of TRKA G595R/A608D double mutant (unknown origin) bin presence of [g... 34303872
Unchecked IC50 = 149.7 nM 6.83 Inhibition of TRKC L686M mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
Unchecked IC50 = 208.7 nM 6.68 Inhibition of TRKC G623R mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
High affinity nerve growth factor receptor IC50 = 237.2 nM 6.62 Inhibition of TRKA G667C mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
BaF3 IC50 = 260.0 nM 6.58 Antiproliferative activity against mouse BaF3 cells harboring TRKA F589L mutant ... 35617855
BaF3 IC50 = 850.0 nM 6.07 Antiproliferative activity against mouse BaF3 cells harboring TRKA G667C mutant ... 35617855
High affinity nerve growth factor receptor IC50 = 1125.0 nM 5.95 Inhibition of TRKA G595R mutant (unknown origin) in presence of [gamma-33P]ATP b... 34303872
BaF3 IC50 = 2200.0 nM 5.66 Antiproliferative activity against mouse BaF3 cells harboring TRKA G595R mutant ... 35617855
Unchecked IC50 = 2510.0 nM 5.6 Inhibition of TRKA G595R/L657M double mutant(unknown origin) in presence of [gam... 34303872

Literature References

PubMed DOI Target Context # Activities
34303872 10.1016/j.ejmech.2021.113673 Unchecked 11
34303872 10.1016/j.ejmech.2021.113673 High affinity nerve growth factor receptor 3
35617855 10.1016/j.ejmech.2022.114451 BaF3 3
35617855 10.1016/j.ejmech.2022.114451 KM12 2
34171657 10.1016/j.ejmech.2021.113627 High affinity nerve growth factor receptor 1
34171657 10.1016/j.ejmech.2021.113627 BDNF/NT-3 growth factors receptor 1
34171657 10.1016/j.ejmech.2021.113627 NT-3 growth factor receptor 1
35617855 10.1016/j.ejmech.2022.114451 High affinity nerve growth factor receptor 1
35617855 10.1016/j.ejmech.2022.114451 BDNF/NT-3 growth factors receptor 1
35617855 10.1016/j.ejmech.2022.114451 NT-3 growth factor receptor 1
35617855 10.1016/j.ejmech.2022.114451 MCF7 1
35617855 10.1016/j.ejmech.2022.114451 THLE-2 1
35617855 10.1016/j.ejmech.2022.114451 ADMET 1
35617855 10.1016/j.ejmech.2022.114451 A549 1

Data from ChEMBL 36 via Core Engine