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Compound Detail

CHEMBL93124

PITTSBURGH COMPOUND B UNLABELLED
🧪 Phase II
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🧪 Phase II
CNc1ccc(-c2nc3ccc(O)cc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93124
Name PITTSBURGH COMPOUND B UNLABELLED
Phase Phase II
Structure Type MOL
InChI Key ZQAQXZBSGZUUNL-UHFFFAOYSA-N
4
Targets
23
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
3.71
ALogP
4
HBA
2
HBD
45.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C14H12N2OS
MW 256.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.28

Activity Summary

Ki 19 meas. best 9.15
IC50 3 meas. best 7.72
Kd 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.15 8.754 0.7 5
Amyloid-beta precursor protein
CHEMBL2487
 Ki 9.06 8.2177 0.9 13
Sulfotransferase 1A1
CHEMBL1743291
 Ki 8.29 8.29 5.1 1
Amyloid-beta precursor protein
CHEMBL2487
 Kd 8.14 8.14 7.2 1
Amyloid-beta precursor protein
CHEMBL2487
 IC50 7.72 7.72 19.0 1
Microtubule-associated protein tau
CHEMBL1293224
 IC50 5.49 5.49 3255.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.7 nM 9.15 Displacement of [125I]TZDM from beta amyloid 42 fibril 18242990
Unchecked Ki = 0.77 nM 9.11 Displacement of [125I]TZDM from amyloid beta 1 to 42 aggregates 18835777
Unchecked Ki = 0.77 nM 9.11 Displacement of [125I]TZDM from amyloid beta (1 to 40) aggregates after 2 hrs 20211565
Amyloid-beta precursor protein Ki = 0.87 nM 9.06 Binding affinity to Beta amyloid aggregates in Alzheimer's disease patient brain... 19845387
Amyloid-beta precursor protein Ki = 1.6 nM 8.8 Displacement of [3H]PIB from amyloid beta (1 to 42) aggregates in Alzheimer's di... 21478020
Amyloid-beta precursor protein Ki = 2.8 nM 8.55 Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine fr... 16640346
Amyloid-beta precursor protein Ki = 2.8 nM 8.55 Displacement of [125I]IMPY from beta-amyloid plaques in brain homogenate of pati... 18992967
Amyloid-beta precursor protein Ki = 2.8 nM 8.55 Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease pati... 19877643
Amyloid-beta precursor protein Ki = 4.3 nM 8.37 Binding affinity to beta amyloid in human corpse AD brain 16640332
Amyloid-beta precursor protein Ki = 4.3 nM 8.37 Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-... 12801237
Unchecked Ki = 4.5 nM 8.35 Displacement of [3H]BTA-1 from amyloid beta 1 to 40 by competitive binding assay 21458990
Sulfotransferase 1A1 Ki = 5.1 nM 8.29 Inhibition of SULT1A1 (unknown origin) expressed in baculovirus infected Sf9 cel... -
Amyloid-beta precursor protein Ki = 5.8 nM 8.24 Displacement of [125I]TZDM from amyloid beta (1 to 42) aggregates in Alzheimer's... 21478020
Amyloid-beta precursor protein Ki = 6.0 nM 8.22 Displacement of [3H]PiB from human amyloid beta (1-40) at 100 nM after 180 mins ... 21275403
Amyloid-beta precursor protein Kd = 7.23 nM 8.14 Binding affinity to beta amyloid plaque in human Alzheimer's disease brain tissu... 18078311
Unchecked Ki = 9.0 nM 8.05 Displacement of [125I]IMPY from amyloid beta (1 to 42) after 3 hrs by gamma coun... 21428407
Amyloid-beta precursor protein Ki = 13.0 nM 7.89 Displacement of [3H]PiB from human amyloid beta (1-42) at 100 nM after 180 mins ... 21275403
Amyloid-beta precursor protein IC50 = 19.0 nM 7.72 Displacement of [3H]AZD2184 from human amyloid beta(1 to 40) 22647721
Amyloid-beta precursor protein Ki = 38.9 nM 7.41 Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid be... 24936678
Amyloid-beta precursor protein Ki = 38.8 nM 7.41 Displacement of [125I]BOB-4 from Amyloid beta (1 to 42) (unknown origin) 26435514

Literature References

PubMed DOI Target Context # Activities
18992967 10.1016/j.ejmech.2008.09.038 ADMET 7
18992967 10.1016/j.ejmech.2008.09.038 Kidney 4
21275403 10.1021/jm101129a Amyloid-beta precursor protein 4
18992967 10.1016/j.ejmech.2008.09.038 Blood 4
18992967 10.1016/j.ejmech.2008.09.038 Cerebellum 4
18992967 10.1016/j.ejmech.2008.09.038 Liver 4
12801237 10.1021/jm030026b Unchecked 3
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
18992967 10.1016/j.ejmech.2008.09.038 Intestine 2
- 10.6019/CHEMBL3301361 ADMET 2
21478020 10.1016/j.bmc.2011.03.029 Amyloid-beta precursor protein 2
18078311 10.1021/jm700970s No relevant target 1
18992967 10.1016/j.ejmech.2008.09.038 Amyloid-beta precursor protein 1
18078311 10.1021/jm700970s Amyloid-beta precursor protein 1
16640332 10.1021/jm051176k Amyloid-beta precursor protein 1
18835777 10.1016/j.bmcl.2008.05.019 Unchecked 1
19877643 10.1021/jm900871v No relevant target 1
19845387 10.1021/jm901039z Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine