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Compound Detail

CHEMBL248237

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O=C(Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1)c1ccc(Nc2ccncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL248237
Phase Preclinical
Structure Type MOL
InChI Key IMJQJDIOWHMZHO-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
5.61
ALogP
6
HBA
2
HBD
79.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H14F3N5OS
MW 441.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.08

Activity Summary

EC50 2 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
 EC50 6.31 6.31 490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thrombopoietin receptor EC50 = 492.0 nM 6.31 Agonist activity at human TPOr expressed in BaF3 cells by reporter assay 17707640
Thrombopoietin receptor EC50 = 490.0 nM 6.31 Agonist activity at TPO receptor 18396041

Literature References

PubMed DOI Target Context # Activities
17707640 10.1016/j.bmcl.2007.07.038 Thrombopoietin receptor 1
18396041 10.1016/j.bmcl.2008.03.052 Thrombopoietin receptor 1

Data from ChEMBL 36 via Core Engine