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Compound Detail

CHEMBL4447685

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CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447685
Phase Preclinical
Structure Type MOL
InChI Key PRZQRZSCFWKYBL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
2.94
ALogP
9
HBA
1
HBD
116.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N7O3
MW 445.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.38

Activity Summary

IC50 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.52 7.68 3.0 4
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.33 6.015 47.1 2
Transcription factor NF-E2 45 kDa subunit
CHEMBL4523303
 IC50 6.95 6.95 112.6 1
High affinity nerve growth factor receptor
CHEMBL4220
 IC50 6.37 6.37 428.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1917 hr Canis lupus familiaris
T1/2 0.05 hr Felis catus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues)... 31444087
High affinity nerve growth factor receptor IC50 = 12.1 nM 7.92 Inhibition of inactive recombinant human His-tagged TrkA expressed in baculoviru... 31444087
BDNF/NT-3 growth factors receptor IC50 = 47.1 nM 7.33 Inhibition of inactive recombinant human His-tagged TrkB expressed in baculoviru... 31444087
High affinity nerve growth factor receptor IC50 = 60.5 nM 7.22 Inhibition of activated recombinant human His-tagged TrkA expressed in baculovir... 31444087
High affinity nerve growth factor receptor IC50 = 86.5 nM 7.06 Inhibition of recombinant full length human TrkA transfected in CHO cells assess... 31444087
Transcription factor NF-E2 45 kDa subunit IC50 = 112.6 nM 6.95 Inhibition of activated recombinant human His-tagged TrkB expressed in baculovir... 31444087
High affinity nerve growth factor receptor IC50 = 428.6 nM 6.37 Inhibition of TrkA in rat PC12 cells assessed as reduction in beta-NGF-induced n... 31444087
BDNF/NT-3 growth factors receptor IC50 = 20000.0 nM 4.7 Inhibition of recombinant full length human TrkB transfected in CHO cells assess... 31444087

Literature References

PubMed DOI Target Context # Activities
31444087 10.1016/j.bmcl.2019.126624 High affinity nerve growth factor receptor 7
31444087 10.1016/j.bmcl.2019.126624 ADMET 4
31444087 10.1016/j.bmcl.2019.126624 BDNF/NT-3 growth factors receptor 2
31444087 10.1016/j.bmcl.2019.126624 Transcription factor NF-E2 45 kDa subunit 1
31444087 10.1016/j.bmcl.2019.126624 No relevant target 1
31444087 10.1016/j.bmcl.2019.126624 Unchecked 1

Data from ChEMBL 36 via Core Engine