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Compound Detail

CHEMBL210933

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CCCC(Sc1nsc(NC(=O)NC)c1C(N)=O)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210933
Phase Preclinical
Structure Type MOL
InChI Key YSOVXPTZPIBWGX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

398.9
MW (Da)
4.28
ALogP
5
HBA
3
HBD
97.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19ClN4O2S2
MW 398.94
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.26

Activity Summary

IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.46 6.84 35.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 35.0 nM 7.46 Inhibition of TrkA kinase 16632359
High affinity nerve growth factor receptor IC50 = 600.0 nM 6.22 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
16632359 10.1016/j.bmcl.2006.04.003 Unchecked 1

Data from ChEMBL 36 via Core Engine