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Compound Detail

CHEMBL3643913

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O=C(NO)[C@H](CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)N1CCOCC1

Basic Information

ChEMBL ID CHEMBL3643913
Phase Preclinical
Structure Type MOL
InChI Key IPGYLRSWQIVTNG-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
0.75
ALogP
7
HBA
3
HBD
117.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25N3O6S
MW 435.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Disintegrin and metalloproteinase domain-containing protein 33
CHEMBL6121
IC50 6.83 6.83 147.0 1

Activity Data Samples

Top measurements by pChEMBL value

Data from ChEMBL 36 via Core Engine