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Compound Detail

CHEMBL222094

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COc1ccc2c(c1)C1=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCCO4)[C@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222094
Phase Preclinical
Structure Type MOL
InChI Key HGRGDZBQJGNWIA-JTSKRJEESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
3.34
ALogP
5
HBA
0
HBD
60.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O4
MW 378.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.35

Activity Summary

EC50 1 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 2100.0 nM 5.68 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