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Compound Detail

CHEMBL223374

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COc1ccc([C@H]2[C@@H]3CSc4ccc(OC)cc4C3=NN2C(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223374
Phase Preclinical
Structure Type MOL
InChI Key VGPDGUAKRHAHGI-XLIONFOSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.5
MW (Da)
3.73
ALogP
5
HBA
0
HBD
51.1
PSA (Ų)
0.83
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 C20H20N2O3S
MW 368.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.58

Activity Summary

EC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 5100.0 nM 5.29 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