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Compound Detail

CHEMBL254478

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Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1NC(=O)CC#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254478
Phase Preclinical
Structure Type MOL
InChI Key LILKIHSYEDHAMH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
4.59
ALogP
7
HBA
2
HBD
90.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15N5OS2
MW 381.49
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.09

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of TrkA 18055203

Literature References

PubMed DOI Target Context # Activities
18055203 10.1016/j.bmcl.2007.11.076 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine