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Compound Detail

CHEMBL211328

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NC(=O)c1c(SCc2ccc(Cl)cc2)nsc1Nc1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211328
Phase Preclinical
Structure Type MOL
InChI Key AARWOJHWGOYIRM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

376.9
MW (Da)
4.33
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.63
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 C16H13ClN4OS2
MW 376.89
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.48 6.8 33.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 33.0 nM 7.48 Inhibition of TrkA kinase 16632359
High affinity nerve growth factor receptor IC50 = 756.0 nM 6.12 Inhibition of PAE cells overexpressing TrkA 16632359

Literature References

PubMed DOI Target Context # Activities
16632359 10.1016/j.bmcl.2006.04.003 High affinity nerve growth factor receptor 2

Data from ChEMBL 36 via Core Engine