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Compound Detail

CHEMBL354087

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CC(=O)N1CSC[C@H]1C(=O)N/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354087
Phase Preclinical
Structure Type MOL
InChI Key ILRYTHRHHMWEFM-FHTAPLDASA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
2.73
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N2O5S
MW 426.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.78

Activity Summary

IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Integrin alpha-4/beta-1
CHEMBL1907599
 IC50 5.82 5.26 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Integrin alpha-4/beta-1 IC50 = 1500.0 nM 5.82 Inhibition of VLA-4 to VCAM-1 binding 12617895
Integrin alpha-4/beta-1 IC50 = 20000.0 nM 4.7 Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay 12617895

Literature References

PubMed DOI Target Context # Activities
12617895 10.1016/s0960-894x(03)00019-2 Integrin alpha-4/beta-1 2
12617895 10.1016/s0960-894x(03)00019-2 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine