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Compound Detail

CHEMBL254062

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CC(=O)NCCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254062
Phase Preclinical
Structure Type MOL
InChI Key YLQWQDKNMRXXIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

427.6
MW (Da)
3.61
ALogP
7
HBA
3
HBD
96.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N5O2S2
MW 427.56
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 320.0 nM 6.5 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