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Compound Detail

CHEMBL196213

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COc1ccc(S(=O)(=O)OCC(CO)COc2ccc(/C=C/c3ccc(N(C)C)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL196213
Phase Preclinical
Structure Type MOL
InChI Key UXQGFXQKLVVBNW-SNAWJCMRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

497.6
MW (Da)
4.32
ALogP
7
HBA
1
HBD
85.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO6S
MW 497.61
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.16

Activity Summary

Ki 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 Ki 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein Ki = 150.0 nM 6.82 Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers dise... 16162001

Literature References

PubMed DOI Target Context # Activities
16162001 10.1021/jm050166g Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine