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Compound Detail

CHEMBL4555143

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CC(C)(C)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)n(-c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555143
Phase Preclinical
Structure Type MOL
InChI Key KZFPHKZQVCYHEZ-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.88
ALogP
8
HBA
1
HBD
90.5
PSA (Ų)
0.46
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 C22H23N7OS
MW 433.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.51

Activity Summary

IC50 7 meas. best 8.57
Kd 2 meas. best 8.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BDNF/NT-3 growth factors receptor
CHEMBL4898
 Kd 8.77 8.77 1.7 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.57 7.805 2.7 4
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 8.11 8.11 7.8 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.4 6.05 40.1 2
Transcription factor NF-E2 45 kDa subunit
CHEMBL4523303
 IC50 7.15 7.15 71.2 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.05 10'5/Ms Homo sapiens
Ka 1.04 10'5/Ms Homo sapiens
T1/2 0.205 hr Canis lupus familiaris
T1/2 0.055 hr Felis catus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BDNF/NT-3 growth factors receptor Kd = 1.7 nM 8.77 Binding affinity to recombinant human biotinylated and N-terminal DYKDDDDK-tagge... 31444087
High affinity nerve growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues)... 31444087
High affinity nerve growth factor receptor Kd = 7.78 nM 8.11 Binding affinity to recombinant human biotinylated and N- terminal DYKDDDDK-tagg... 31444087
High affinity nerve growth factor receptor IC50 = 10.5 nM 7.98 Inhibition of inactive recombinant human His-tagged TrkA expressed in baculoviru... 31444087
High affinity nerve growth factor receptor IC50 = 31.6 nM 7.5 Inhibition of recombinant full length human TrkA transfected in CHO cells assess... 31444087
BDNF/NT-3 growth factors receptor IC50 = 40.1 nM 7.4 Inhibition of inactive recombinant human His-tagged TrkB expressed in baculoviru... 31444087
High affinity nerve growth factor receptor IC50 = 67.1 nM 7.17 Inhibition of activated recombinant human His-tagged TrkA expressed in baculovir... 31444087
Transcription factor NF-E2 45 kDa subunit IC50 = 71.2 nM 7.15 Inhibition of activated recombinant human His-tagged TrkB expressed in baculovir... 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 10
31444087 10.1016/j.bmcl.2019.126624 BDNF/NT-3 growth factors receptor 5
31444087 10.1016/j.bmcl.2019.126624 ADMET 4
31444087 10.1016/j.bmcl.2019.126624 Unchecked 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

Data from ChEMBL 36 via Core Engine