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Compound Detail

CHEMBL428226

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O=C(Nc1nc(-c2cccc(C(F)(F)F)c2F)cs1)c1ccc(Nc2ccncn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL428226
Phase Preclinical
Structure Type MOL
InChI Key ABTGSHXDQYVHPC-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
5.75
ALogP
6
HBA
2
HBD
79.8
PSA (Ų)
0.37
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 C21H13F4N5OS
MW 459.43
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.99

Activity Summary

EC50 5 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
 EC50 7.22 7.22 60.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.47 6.47 340.0 1
BaF3
CHEMBL614524
 EC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 10.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thrombopoietin receptor EC50 = 60.0 nM 7.22 Agonist activity at human TPOr expressed in BaF3 cells by reporter assay 17707640
Thrombopoietin receptor EC50 = 60.0 nM 7.22 Agonist activity at human TPOr expressed in BaF3 cells by reporter assay 17707640
Thrombopoietin receptor EC50 = 60.0 nM 7.22 Agonist activity at TPO receptor 18396041
NON-PROTEIN TARGET EC50 = 340.0 nM 6.47 Induction of proliferation of human CD34+ cells by CFUMEG colony assay 17707640
BaF3 EC50 = 1400.0 nM 5.85 Induction of mouse BaF3 cell proliferation 17707640

Literature References

PubMed DOI Target Context # Activities
17707640 10.1016/j.bmcl.2007.07.038 Thrombopoietin receptor 2
17707640 10.1016/j.bmcl.2007.07.038 BaF3 1
17707640 10.1016/j.bmcl.2007.07.038 NON-PROTEIN TARGET 1
17707640 10.1016/j.bmcl.2007.07.038 ADMET 1
17707640 10.1016/j.bmcl.2007.07.038 Rattus norvegicus 1
18396041 10.1016/j.bmcl.2008.03.052 Thrombopoietin receptor 1

Data from ChEMBL 36 via Core Engine