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Compound Detail

CHEMBL1771169

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COc1ccc2c(c1)sc1nc(-c3ccc([123I])cc3)cn12

Basic Information

ChEMBL ID CHEMBL1771169
Phase Preclinical
Structure Type MOL
InChI Key GZXSLRKLKMEROV-HHRLKWFBSA-N
Parent Compound CHEMBL1908959
Active Moiety CHEMBL1908959
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.2
MW (Da)
4.83
ALogP
4
HBA
0
HBD
26.5
PSA (Ų)
0.45
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 C16H11IN2OS
MW 402.25
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.12

Activity Summary

Ki 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 7.96 7.96 10.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10.9 nM 7.96 Displacement of [3H]BTA-1 from amyloid beta 1 to 40 by competitive binding assay 21458990

Literature References

PubMed DOI Target Context # Activities
21458990 10.1016/j.bmcl.2011.03.052 Unchecked 1

Data from ChEMBL 36 via Core Engine