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Compound Detail

CHEMBL399357

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O=C(Nc1nc2c(s1)COc1c-2cccc1C(F)(F)F)c1ccc(Nc2ccncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL399357
Phase Preclinical
Structure Type MOL
InChI Key LJBURNJKOOYGMR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

469.4
MW (Da)
5.51
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14F3N5O2S
MW 469.45
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.77

Activity Summary

EC50 2 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
 EC50 6.85 6.85 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thrombopoietin receptor EC50 = 140.0 nM 6.85 Agonist activity at human TPOr expressed in BaF3 cells by reporter assay 17707640
Thrombopoietin receptor EC50 = 140.0 nM 6.85 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