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Compound Detail

CHEMBL4849505

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CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(Cc3cc(F)cc(F)c3)C4(C)C)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4849505
Phase Preclinical
Structure Type MOL
InChI Key XHKNPVMZBCKSLF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
16
PK Parameters
20
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
3.94
ALogP
5
HBA
2
HBD
67.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30F2N6O
MW 480.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.32

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.96 7.755 11.0 2
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.96 7.96 11.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.77 7.66 17.0 2
KM12
CHEMBL614709
 IC50 7.09 7.09 82.0 2
A549
CHEMBL392
 IC50 4.14 4.14 72290.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2701.0 ng.hr.mL-1 Rattus norvegicus
AUC 2034.0 ng.hr.mL-1 Rattus norvegicus
AUC 2887.0 ng.hr.mL-1 Rattus norvegicus
AUC 2084.0 ng.hr.mL-1 Rattus norvegicus
CL 46.8 mL.min-1.g-1 Homo sapiens
CL 42.1 mL.min-1.g-1 Homo sapiens
CL 8.08 mL.min-1.kg-1 Rattus norvegicus
Cmax 1254.79 nM Rattus norvegicus
F 44.3 % Rattus norvegicus
MRT 3.49 hr Rattus norvegicus
MRT 1.85 hr Rattus norvegicus
T1/2 4.818 hr Homo sapiens
T1/2 0.4933 hr Homo sapiens
T1/2 1.89 hr Rattus norvegicus
T1/2 1.51 hr Rattus norvegicus
Tmax 1.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NT-3 growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of N-terminal GST-tagged human TRKC (456 to 825 residues) expressed i... 34171657
BDNF/NT-3 growth factors receptor IC50 = 11.0 nM 7.96 Inhibition of human intracellular domain of TRKB expressed in Sf9 cells incubate... 37413881
High affinity nerve growth factor receptor IC50 = 17.0 nM 7.77 Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed i... 34171657
BDNF/NT-3 growth factors receptor IC50 = 28.0 nM 7.55 Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed i... 34171657
High affinity nerve growth factor receptor IC50 = 28.0 nM 7.55 Inhibition of human intracellular domain of TRKA expressed in Sf9 cells incubate... 37413881
KM12 IC50 = 82.0 nM 7.09 Antiproliferative activity against human KM12 cells assessed as inhibition of ce... 34171657
KM12 IC50 = 82.0 nM 7.09 Antiproliferative activity against human KM12 cells assessed as reduction in cel... 37413881
A549 IC50 = 72290.0 nM 4.14 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34171657

Literature References

PubMed DOI Target Context # Activities
34171657 10.1016/j.ejmech.2021.113627 KM12 46
34171657 10.1016/j.ejmech.2021.113627 ADMET 24
34171657 10.1016/j.ejmech.2021.113627 High affinity nerve growth factor receptor 2
34171657 10.1016/j.ejmech.2021.113627 BDNF/NT-3 growth factors receptor 2
34171657 10.1016/j.ejmech.2021.113627 NT-3 growth factor receptor 2
34171657 10.1016/j.ejmech.2021.113627 Unchecked 2
34171657 10.1016/j.ejmech.2021.113627 THLE-2 1
37413881 10.1016/j.ejmech.2023.115618 KM12 1
34171657 10.1016/j.ejmech.2021.113627 Dual specificity mitogen-activated protein kinase kinase 1 1
34171657 10.1016/j.ejmech.2021.113627 Proto-oncogene tyrosine-protein kinase ROS 1
34171657 10.1016/j.ejmech.2021.113627 Aurora kinase A 1
34171657 10.1016/j.ejmech.2021.113627 RAF proto-oncogene serine/threonine-protein kinase 1
34171657 10.1016/j.ejmech.2021.113627 Maternal embryonic leucine zipper kinase 1
34171657 10.1016/j.ejmech.2021.113627 Receptor-type tyrosine-protein kinase FLT3 1
34171657 10.1016/j.ejmech.2021.113627 ALK tyrosine kinase receptor 1
34171657 10.1016/j.ejmech.2021.113627 Tyrosine-protein kinase BTK 1
34171657 10.1016/j.ejmech.2021.113627 A549 1
34171657 10.1016/j.ejmech.2021.113627 Tyrosine-protein kinase JAK2 1
34171657 10.1016/j.ejmech.2021.113627 Fibroblast growth factor receptor 1 1
34171657 10.1016/j.ejmech.2021.113627 AMP-activated protein kinase, AMPK 1

Data from ChEMBL 36 via Core Engine