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Compound Detail

CHEMBL1092856

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N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(O)cc3)s2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092856
Phase Preclinical
Structure Type MOL
InChI Key KLFRZDOQQDHVSS-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
5.28
ALogP
5
HBA
1
HBD
67.8
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H10N2OS2
MW 334.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.60

Activity Summary

Ki 2 meas. best 8.0
Kd 1 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.0 8.0 10.0 2
Unchecked
CHEMBL612545
 Kd 7.26 7.26 54.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 10.0 nM 8.0 Binding affinity to amyloid beta aggregates 20211565
Unchecked Ki = 10.0 nM 8.0 Binding affinity to amyloid beta (unknown origin) 35759679
Unchecked Kd = 54.6 nM 7.26 Binding affinity to amyloid beta (unknown origin) 35759679

Literature References

PubMed DOI Target Context # Activities
35759679 10.1021/acs.jmedchem.1c01619 Unchecked 2
20211565 10.1016/j.bmc.2010.02.002 Unchecked 1

Data from ChEMBL 36 via Core Engine