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Compound Detail

CHEMBL373687

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CNC(=S)N1N=C2c3cc(OC)ccc3CC[C@@H]2[C@@H]1c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL373687
Phase Preclinical
Structure Type MOL
InChI Key HLXNYCDIPUGOBD-PXNSSMCTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

381.5
MW (Da)
3.53
ALogP
4
HBA
1
HBD
46.1
PSA (Ų)
0.82
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 C21H23N3O2S
MW 381.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.45

Activity Summary

EC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 EC50 5.1 5.1 7900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat EC50 = 7900.0 nM 5.1 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