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Compound Detail

CHEMBL207456

PITTSBURGH COMPOUND B
🧪 Phase II
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🧪 Phase II
[11CH3]Nc1ccc(-c2nc3ccc(O)cc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL207456
Name PITTSBURGH COMPOUND B
Phase Phase II
Structure Type MOL
InChI Key ZQAQXZBSGZUUNL-BJUDXGSMSA-N
Parent Compound CHEMBL93124
Active Moiety CHEMBL93124

Known Names

(11c)-6-oh-bta-1 (11c)pib PIB C-11 Pittsburgh compound b Pittsburgh compound b c-11
2
Targets
18
Activities
3
Assay Types
2
PK Parameters
20
Publications
5
Known Names
3
Indications

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 255.33
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -1.28

Indications

Demyelinating Diseases Multiple Sclerosis Alcoholism

Activity Summary

Ki 16 meas. best 9.11
IC50 1 meas. best 6.17
Kd 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.11 8.7783 0.8 6
Amyloid-beta precursor protein
CHEMBL2487
 Ki 9.1 8.319 0.8 10
Unchecked
CHEMBL612545
 Kd 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 6.17 6.17 670.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3333 hr Homo sapiens
T1/2 0.2167 hr Papio anubis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.77 nM 9.11 Displacement of [125I]TZDM from human beta amyloid fibril 1-42 17544669
Unchecked Ki = 0.77 nM 9.11 Displacement of [125I]TZDM from beta amyloid protein 42 18226893
Amyloid-beta precursor protein Ki = 0.8 nM 9.1 Binding affinity to human amyloid beta plaque 24936237
Unchecked Ki = 0.87 nM 9.06 Binding affinity to amyloid beta (1 to 42) after 3 hrs using [125I]IMSB by gamma... 21885280
Amyloid-beta precursor protein Ki = 0.87 nM 9.06 Displacement of [18F]-amyvid from amyloid-beta aggregates in alzheimer's disease... 22011144
Unchecked Ki = 0.87 nM 9.06 Binding affinity to beta-amyloid 23047223
Amyloid-beta precursor protein Ki = 2.8 nM 8.55 Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease pati... 19216563
Amyloid-beta precursor protein Ki = 2.8 nM 8.55 Displacement of [125I]IMPY from beta-amyloid plaques in Alzheimer's disease pati... 19147351
Unchecked Ki = 4.3 nM 8.37 Binding affinity to beta-amyloid plaques 20036557
Amyloid-beta precursor protein Ki = 4.3 nM 8.37 Displacement of [N-methyl-3H]BTA-1 from amyloid beta (1 to 40) fibrils (unknown ... 23672690
Amyloid-beta precursor protein Ki = 7.7 nM 8.11 Displacement of [3H]Pittsburgh compound B from human Abeta1-42 after 3 hrs by li... 24900362
Amyloid-beta precursor protein Ki = 7.8 nM 8.11 Displacement of [125I]IMPY from beta amyloid in human AD cortical tissue 16574411
Unchecked Kd = 10.0 nM 8.0 Binding affinity to amyloid beta 1 to 40 21458990
Unchecked Ki = 11.0 nM 7.96 Displacement of [3H]BTA-1 from amyloid beta 1 to 40 by competitive binding assay 21458990
Amyloid-beta precursor protein Ki = 12.0 nM 7.92 Displacement of [3H]Pittsburgh compound B from human Abeta1-40 after 3 hrs by li... 24900362
Amyloid-beta precursor protein Ki = 19.0 nM 7.72 Displacement of [3H]PIB from beta amyloid in brain homogenate from Alzheimer's p... 17293116
Amyloid-beta precursor protein Ki = 20.0 nM 7.7 Binding affinity to amyloid beta (1 to 40) (unknown origin) 23484434
Unchecked IC50 = 670.0 nM 6.17 Inhibition of amyloid beta (1-42) aggregation by thioflavin T competition bindin... 19740669

Literature References

PubMed DOI Target Context # Activities
19877643 10.1021/jm900871v ADMET 146
19216563 10.1021/jm8013376 ADMET 10
19877643 10.1021/jm900871v Kidney 6
19877643 10.1021/jm900871v Liver 6
19877643 10.1021/jm900871v Plasma 6
19877643 10.1021/jm900871v Cerebellum 6
19877643 10.1021/jm900871v Heart 6
19877643 10.1021/jm900871v Blood 6
19877643 10.1021/jm900871v Lung 6
24900362 10.1021/ml200123w Brain 5
19216563 10.1021/jm8013376 Blood 5
19216563 10.1021/jm8013376 Liver 4
19216563 10.1021/jm8013376 Cerebellum 4
19216563 10.1021/jm8013376 Heart 4
19216563 10.1021/jm8013376 Lung 4
19216563 10.1021/jm8013376 Kidney 4
24900752 10.1021/ml400276w Microtubule-associated protein tau 3
21275403 10.1021/jm101129a Blood 3
24900752 10.1021/ml400276w Amyloid-beta precursor protein 3
23672690 10.1021/jm400132d Brain 3

Data from ChEMBL 36 via Core Engine