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Compound Detail

CHEMBL359348

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CCN1C(=O)C(=Cc2c[nH]c3c(C)cccc23)C(=O)N(CC)C1=S

Basic Information

ChEMBL ID CHEMBL359348
Phase Preclinical
Structure Type MOL
InChI Key CZMWMCFESYBLKQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.86
ALogP
3
HBA
1
HBD
56.4
PSA (Ų)
0.53
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 C18H19N3O2S
MW 341.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.01

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor receptor superfamily member 1A
CHEMBL3378
IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tumor necrosis factor receptor superfamily member 1A IC50 = 600.0 nM 6.22 Inhibition of TNF-alpha binding to TNFRc1 12565966

Literature References

PubMed DOI Target Context # Activities
12565966 10.1016/s0960-894x(02)00941-1 Tumor necrosis factor receptor superfamily member 1A 1

Data from ChEMBL 36 via Core Engine