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Compound Detail

CHEMBL498581

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CCCCc1ccc(-c2ccc3c4c([nH]c3c2F)-c2ccc(NC(C)=O)cc2C4)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL498581
Phase Preclinical
Structure Type MOL
InChI Key LDZBNTKIPYMZGE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
6.85
ALogP
1
HBA
2
HBD
44.9
PSA (Ų)
0.33
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 C27H25FN2O
MW 412.51
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.57

Activity Summary

EC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
 EC50 7.6 7.6 25.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thrombopoietin receptor EC50 = 25.0 nM 7.6 Agonist activity at human thrombopoietin receptor expressed in mouse Ba/F3 cells... 18783949
NON-PROTEIN TARGET EC50 = 300.0 nM 6.52 Thrombopoietic activity in human megakaryocytes assessed as induction of cell di... 18783949

Literature References

PubMed DOI Target Context # Activities
18783949 10.1016/j.bmcl.2008.08.077 Thrombopoietin receptor 2
18783949 10.1016/j.bmcl.2008.08.077 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine