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Compound Detail

CHEMBL5175892

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Fc1ccc(CNc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5175892
Phase Preclinical
Structure Type MOL
InChI Key XXOVDEACMYYQHV-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.86
ALogP
5
HBA
3
HBD
78.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F2N6
MW 392.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.72

Activity Summary

IC50 10 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.33 8.33 4.7 1
KM12
CHEMBL614709
 IC50 8.01 8.01 9.8 1
BaF3
CHEMBL614524
 IC50 7.8 7.18 16.0 3
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.55 7.55 28.0 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.12 7.12 75.0 1
MCF7
CHEMBL387
 IC50 5.77 5.77 1700.0 1
A549
CHEMBL392
 IC50 5.77 5.77 1700.0 1
THLE-2
CHEMBL4296500
 IC50 5.6 5.6 2500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 53.7 mL.min-1.g-1 Homo sapiens
CL 48.4 mL.min-1.g-1 Homo sapiens
T1/2 0.43 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 4.7 nM 8.33 Inhibition of N-terminal human TRKA (436 to 790 residues) expressed in baculovir... 35617855
KM12 IC50 = 9.8 nM 8.01 Antiproliferative activity against human KM12 cells assessed as inhibition of ce... 35617855
BaF3 IC50 = 16.0 nM 7.8 Antiproliferative activity against mouse BaF3 cells harboring TRKA F589L mutant ... 35617855
BDNF/NT-3 growth factors receptor IC50 = 28.0 nM 7.55 Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovir... 35617855
BaF3 IC50 = 53.0 nM 7.28 Antiproliferative activity against mouse BaF3 cells harboring TRKA G667C mutant ... 35617855
NT-3 growth factor receptor IC50 = 75.0 nM 7.12 Inhibition of N-terminal human TRKC (456 to 825 residues) expressed in baculovir... 35617855
BaF3 IC50 = 350.0 nM 6.46 Antiproliferative activity against mouse BaF3 cells harboring TRKA G595R mutant ... 35617855
MCF7 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 35617855
A549 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 35617855
THLE-2 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human THLE-2 cells assessed as inhibition of ... 35617855

Literature References

PubMed DOI Target Context # Activities
35617855 10.1016/j.ejmech.2022.114451 ADMET 5
35617855 10.1016/j.ejmech.2022.114451 BaF3 3
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 KM12 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 A549 1

Data from ChEMBL 36 via Core Engine