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Compound Detail

CHEMBL225574

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COc1ccc([C@H]2[C@H]3CCc4ccc(OC)cc4C3=NN2C(=O)COC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225574
Phase Preclinical
Structure Type MOL
InChI Key KCOJYBLEAYCYRV-CVDCTZTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.4
MW (Da)
3.12
ALogP
6
HBA
0
HBD
77.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N2O5
MW 408.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.25

Activity Summary

EC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 3100.0 nM 5.51 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