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Compound Detail

CHEMBL381642

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CNc1ccc(/C=C/c2ccc(O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381642
Phase Preclinical
Structure Type MOL
InChI Key ZWIARAQZLULYPG-NSCUHMNNSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
3.60
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15NO
MW 225.29
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.28

Activity Summary

Ki 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 Ki 8.92 8.6833 1.2 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein Ki = 1.2 nM 8.92 Inhibition constant for I-125-IMPY binding to amyloid plaques in Alzheimers dise... 16162001
Amyloid-beta precursor protein Ki = 1.2 nM 8.92 Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine fr... 16640346
Amyloid-beta precursor protein Ki = 1.2 nM 8.92 Binding affinity to amyloid beta (1-42) aggregates in human Alzheimer's disease ... 22236086
Amyloid-beta precursor protein Ki = 2.4 nM 8.62 Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain... 19845387
Amyloid-beta precursor protein Ki = 3.18 nM 8.5 Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease... 22011144
Amyloid-beta precursor protein Ki = 6.0 nM 8.22 Binding affinity to beta amyloid in human corpse AD brain 16640332

Literature References

PubMed DOI Target Context # Activities
16640346 10.1021/jm051020k Amyloid-beta precursor protein 2
16162001 10.1021/jm050166g Amyloid-beta precursor protein 1
16640332 10.1021/jm051176k Amyloid-beta precursor protein 1
19845387 10.1021/jm901039z Amyloid-beta precursor protein 1
22011144 10.1021/jm2009106 Amyloid-beta precursor protein 1
22236086 10.1021/jm201400q Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine