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Compound Detail

CHEMBL387398

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COc1ccc([C@H]2[C@H]3COc4ccc(OC)cc4C3=NN2C(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL387398
Phase Preclinical
Structure Type MOL
InChI Key ZWLFZOXOJJFBDE-PXNSSMCTSA-N
1
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
3.02
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O4
MW 352.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.23

Activity Summary

EC50 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 6.34 6.34 460.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 460.0 nM 6.34 Inhibition of TNF alpha-induced necroptosis in FADD-deficient variant human Jurk... 17361994
Jurkat EC50 = 460.0 nM 6.34 Inhibition of TNFalpha-induced necroptosis in FEDD-deficient human Jurkat T cell... 22832318
Jurkat EC50 = 460.0 nM 6.34 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 38199165

Literature References

PubMed DOI Target Context # Activities
22832318 10.1016/j.bmcl.2012.06.098 Liver 2
17361994 10.1021/jm061016o Jurkat 1
22832318 10.1016/j.bmcl.2012.06.098 Jurkat 1
38199165 10.1016/j.ejmech.2024.116123 Jurkat 1

Data from ChEMBL 36 via Core Engine