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Compound Detail

CHEMBL245994

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

Basic Information

ChEMBL ID CHEMBL245994
Phase Preclinical
Structure Type MOL
InChI Key GWDFKZXUVWJTLU-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.74
ALogP
6
HBA
2
HBD
79.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14FN5OS
MW 391.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -2.26

Activity Summary

EC50 2 meas. best 5.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
 EC50 5.59 5.585 2560.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thrombopoietin receptor EC50 = 2560.0 nM 5.59 Agonist activity at human TPOr expressed in BaF3 cells by reporter assay 17707640
Thrombopoietin receptor EC50 = 2600.0 nM 5.58 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