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Compound Detail

CHEMBL245795

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O=C(Nc1nc2c(s1)CCOc1c-2cccc1C(F)(F)F)c1ccc(Nc2ccncn2)cc1

Basic Information

ChEMBL ID CHEMBL245795
Phase Preclinical
Structure Type MOL
InChI Key KCOHHLPXBXNCIJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
5.55
ALogP
7
HBA
2
HBD
89.0
PSA (Ų)
0.40
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 C23H16F3N5O2S
MW 483.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.74

Activity Summary

EC50 2 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
EC50 7.57 7.57 27.0 1
BaF3
CHEMBL614524
EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
17707640 10.1016/j.bmcl.2007.07.038 Thrombopoietin receptor 1
17707640 10.1016/j.bmcl.2007.07.038 BaF3 1

Data from ChEMBL 36 via Core Engine