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Compound Detail

CHEMBL39798

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COc1cc(/C=C/C(=O)c2ccc3c(c2)OC(O)(O)O3)cc(-c2cccs2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39798
Phase Preclinical
Structure Type MOL
InChI Key FXAIBAOPZFCJOK-FNORWQNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.4
MW (Da)
3.70
ALogP
8
HBA
2
HBD
94.5
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18O7S
MW 426.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tumor necrosis factor receptor superfamily member 1A
CHEMBL3378
 IC50 6.0 6.0 1000.0 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 = 1000.0 nM 6.0 Inhibition of TNF-alpha-induced VCAM-1 expression 15006393

Literature References

PubMed DOI Target Context # Activities
15006393 10.1016/j.bmcl.2004.01.021 Tumor necrosis factor receptor superfamily member 1A 1
15006393 10.1016/j.bmcl.2004.01.021 No relevant target 1

Data from ChEMBL 36 via Core Engine