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Compound Detail

CHEMBL3663938

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Oc1ccc(-c2cc(Br)c(-c3ccc(O)c(O)c3)s2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3663938
Phase Preclinical
Structure Type MOL
InChI Key VJLUXPGLXLBYEF-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

379.2
MW (Da)
4.67
ALogP
5
HBA
4
HBD
80.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11BrO4S
MW 379.23
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.05

Activity Summary

IC50 1 meas.
Ki 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-synuclein
CHEMBL6152
 Ki 6.16 6.16 697.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-synuclein Ki = 697.0 nM 6.16 Competitive Binding Assay: The compounds prepared in the preceding examples were... -

Data from ChEMBL 36 via Core Engine