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Compound Detail

CHEMBL254894

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Cc1ccc(Sc2cnc(Nc3cccc(Br)n3)s2)cc1C(=O)N1CCN(CC(N)=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254894
Phase Preclinical
Structure Type MOL
InChI Key FTFODOGOVNLBSY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

547.5
MW (Da)
3.75
ALogP
8
HBA
2
HBD
104.5
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23BrN6O2S2
MW 547.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.08

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 150.0 nM 6.82 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