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Compound Detail

CHEMBL4468886

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Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468886
Phase Preclinical
Structure Type MOL
InChI Key PKOROKYRNIDSPX-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
5.34
ALogP
3
HBA
2
HBD
66.9
PSA (Ų)
0.49
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O
MW 392.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

IC50 10 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.0 7.0 99.0 5
NT-3 growth factor receptor
CHEMBL5608
 IC50 5.6 4.9333 2500.0 3
Unchecked
CHEMBL612545
 IC50 5.6 5.6 2500.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 99.0 nM 7.0 Inhibition of TRKA (unknown origin) 30188734
High affinity nerve growth factor receptor IC50 = 99.0 nM 7.0 Inhibition of NGF-activated full length TRKA (unknown origin) by Cell-based beta... 34171657
High affinity nerve growth factor receptor IC50 = 99.0 nM 7.0 Inhibition of TRKA (unknown origin) by PathHunter Enzyme Fragment Complementatio... 34871843
High affinity nerve growth factor receptor IC50 = 99.0 nM 7.0 Inhibition of C-terminal Prolink-peptide tagged TrkA (unknown origin) by chemilu... 35312319
High affinity nerve growth factor receptor IC50 = 99.0 nM 7.0 Inhibition of wild type N-terminal 6His-tagged human recombinant TRKA (502 to 79... 37413881
NT-3 growth factor receptor IC50 = 2500.0 nM 5.6 Inhibition of NT3-activated full length TRKA (unknown origin) by Cell-based beta... 34171657
Unchecked IC50 = 2500.0 nM 5.6 Inhibition of wild type N-terminal 6His-tagged human recombinant TRKC G623R muta... 37413881
NT-3 growth factor receptor IC50 = 25000.0 nM 4.6 Inhibition of TRKC (unknown origin) 30188734
NT-3 growth factor receptor IC50 = 25000.0 nM 4.6 Inhibition of TRKC (unknown origin) by PathHunter Enzyme Fragment Complementatio... 34871843
BDNF/NT-3 growth factors receptor IC50 = 81000.0 nM 4.09 Inhibition of TRKB (unknown origin) by PathHunter Enzyme Fragment Complementatio... 34871843

Literature References

PubMed DOI Target Context # Activities
37413881 10.1016/j.ejmech.2023.115618 Unchecked 2
30188734 10.1021/acs.jmedchem.8b01092 NT-3 growth factor receptor 1
30188734 10.1021/acs.jmedchem.8b01092 BDNF/NT-3 growth factors receptor 1
30188734 10.1021/acs.jmedchem.8b01092 High affinity nerve growth factor receptor 1
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
34871843 10.1016/j.ejmech.2021.114022 BDNF/NT-3 growth factors receptor 1
34871843 10.1016/j.ejmech.2021.114022 High affinity nerve growth factor receptor 1
34871843 10.1016/j.ejmech.2021.114022 NT-3 growth factor receptor 1
35312319 10.1021/acs.jmedchem.2c00073 High affinity nerve growth factor receptor 1
37413881 10.1016/j.ejmech.2023.115618 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine