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Compound Detail

CHEMBL4549993

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Cc1cc(C)cc(-c2cc(NC(=O)CSc3nnc(C4CC4)o3)n(-c3ccccc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4549993
Phase Preclinical
Structure Type MOL
InChI Key ZWGNIVKIRHDSAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
5.15
ALogP
7
HBA
1
HBD
85.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O2S
MW 445.55
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.28

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 5000.0 nM 5.3 Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues)... 31444087

Literature References

PubMed DOI Target Context # Activities
31444087 10.1016/j.bmcl.2019.126624 High affinity nerve growth factor receptor 3

Data from ChEMBL 36 via Core Engine