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Compound Detail

CHEMBL221728

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CC(=O)N1N=C2c3cc(C)ccc3OC[C@@H]2[C@@H]1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221728
Phase Preclinical
Structure Type MOL
InChI Key RXIKMWLNXUCMHZ-LPHOPBHVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

324.4
MW (Da)
3.45
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17FN2O2
MW 324.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.71

Activity Summary

EC50 1 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 4.94 4.94 11600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 11600.0 nM 4.94 Inhibition of TNF alpha-induced necroptosis in FADD-deficient variant human Jurk... 17361994

Literature References

PubMed DOI Target Context # Activities
17361994 10.1021/jm061016o Jurkat 1

Data from ChEMBL 36 via Core Engine