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Compound Detail

CHEMBL78012

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CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL78012
Phase Preclinical
Structure Type MOL
InChI Key GUJHUHNUHJMRII-UHFFFAOYSA-N
2
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

363.2
MW (Da)
3.67
ALogP
3
HBA
0
HBD
20.5
PSA (Ų)
0.65
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 C15H14IN3
MW 363.20
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.13

Activity Summary

Ki 25 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 Ki 8.89 8.0376 1.3 17
Unchecked
CHEMBL612545
 Ki 7.98 7.8863 10.5 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein Ki = 1.29 nM 8.89 Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease... 22011144
Amyloid-beta precursor protein Ki = 1.29 nM 8.89 Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain... 19845387
Amyloid-beta precursor protein Ki = 3.05 nM 8.52 Inhibition of [125I]IMPY binding to amyloid beta (1 to 42) aggregates (unknown o... -
Amyloid-beta precursor protein Ki = 5.0 nM 8.3 Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine fr... 16640346
Amyloid-beta precursor protein Ki = 5.3 nM 8.28 Displacement of [3H]IMPY from beta amyloid (unknown origin) isolated from alzhei... -
Amyloid-beta precursor protein Ki = 7.21 nM 8.14 Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 ... 24900717
Amyloid-beta precursor protein Ki = 8.0 nM 8.1 Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 ... 23344363
Amyloid-beta precursor protein Ki = 8.9 nM 8.05 Binding affinity to human beta amyloid plaque in alzheimer's disease patient bra... 17722900
Amyloid-beta precursor protein Ki = 8.95 nM 8.05 Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissu... 18078311
Amyloid-beta precursor protein Ki = 10.3 nM 7.99 Displacement of [125I]IMPY from beta amyloid in human AD cortical tissue 16574411
Unchecked Ki = 10.5 nM 7.98 Displacement of [125I]IMPY from amyloid beta (1 to 42) after 3 hrs by gamma coun... 21428407
Amyloid-beta precursor protein Ki = 10.5 nM 7.98 Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 ... 23673220
Unchecked Ki = 10.5 nM 7.98 Displacement of [125I]IMPY from amyloid beta (1-42) after 2 hrs by gamma countin... 21684159
Unchecked Ki = 10.5 nM 7.98 Displacement of [125I]-IMPY from amyloid beta (1 to 42) after 2 hrs by gamma cou... 21622003
Unchecked Ki = 10.5 nM 7.98 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461
Unchecked Ki = 10.5 nM 7.98 Displacement of [125I]IMPY from amyloid beta 1 to 42 after 2 hrs 21216142
Amyloid-beta precursor protein Ki = 15.0 nM 7.82 Inhibition constant against [125I]-7 (TZDM) binding to Amyloid beta 1-40 aggrega... 12519062
Unchecked Ki = 15.0 nM 7.82 Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates after 2 hrs 20211565
Unchecked Ki = 15.0 nM 7.82 Displacement of [3H]BTA-1 from amyloid beta 1 to 40 by competitive binding assay 21458990
Amyloid-beta precursor protein Ki = 15.0 nM 7.82 Displacement of [125I]IMPY from amyloid beta (1 to 40) (unknown origin) after 3 ... 23673220

Literature References

PubMed DOI Target Context # Activities
12519062 10.1021/jm020351j Mus musculus 54
23673220 10.1016/j.bmc.2013.04.028 Amyloid-beta precursor protein 2
24936678 10.1021/jm5004396 Amyloid-beta precursor protein 2
26435514 10.1016/j.ejmech.2015.09.028 Amyloid-beta precursor protein 2
16640346 10.1021/jm051020k Amyloid-beta precursor protein 2
21145738 10.1016/j.bmcl.2010.11.058 Amyloid-beta precursor protein 1
12519062 10.1021/jm020351j Amyloid-beta precursor protein 1
21684159 10.1016/j.bmcl.2011.05.079 Unchecked 1
21622003 10.1016/j.bmc.2011.04.049 Unchecked 1
16574411 10.1016/j.bmcl.2006.02.055 No relevant target 1
21458990 10.1016/j.bmcl.2011.03.052 Unchecked 1
21417461 10.1021/jm101404k Unchecked 1
21216142 10.1016/j.bmcl.2010.12.045 Unchecked 1
16574411 10.1016/j.bmcl.2006.02.055 Amyloid-beta precursor protein 1
20211565 10.1016/j.bmc.2010.02.002 Unchecked 1
20036557 10.1016/j.bmc.2009.12.023 Amyloid-beta precursor protein 1
19845387 10.1021/jm901039z Amyloid-beta precursor protein 1
19757822 10.1021/jm901057p Unchecked 1
18078311 10.1021/jm700970s No relevant target 1
18078311 10.1021/jm700970s Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine