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Compound Detail

CHEMBL259143

BASIC BLUE 41
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CCN(CCO)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.COS(=O)(=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259143
Name BASIC BLUE 41
Phase Preclinical
Structure Type MOL
InChI Key MHOFGBJTSNWTDT-UHFFFAOYSA-M
Parent Compound CHEMBL1182664
Active Moiety CHEMBL1182664
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

371.5
MW (Da)
3.97
ALogP
6
HBA
1
HBD
61.3
PSA (Ų)
0.50
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 C20H26N4O6S2
MW 482.58
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 120.0 nM 6.92 Inhibition of synthetic amyloid beta-42 oligomerization by ELISA 17284452

Literature References

PubMed DOI Target Context # Activities
17284452 10.1074/jbc.m608207200 Unchecked 4

Data from ChEMBL 36 via Core Engine