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Compound Detail

CHEMBL1771173

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COc1ccc2c(c1)sc1nc(-c3ccc(Br)cc3)cn12

Basic Information

ChEMBL ID CHEMBL1771173
Phase Preclinical
Structure Type MOL
InChI Key BYARTIHARQIFTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

359.2
MW (Da)
4.99
ALogP
4
HBA
0
HBD
26.5
PSA (Ų)
0.50
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 C16H11BrN2OS
MW 359.25
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -1.89

Activity Summary

Ki 1 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 8.03 8.03 9.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 9.4 nM 8.03 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