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Compound Detail

CHEMBL125764

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C1=C(c2cccs2)C2CCN1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125764
Phase Preclinical
Structure Type MOL
InChI Key BYOZMAAKKNZOCN-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

191.3
MW (Da)
2.81
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13NS
MW 191.30
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.82

Activity Summary

Ki 8 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 6.54 6.062 290.0 5
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.54 6.54 290.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.21 6.21 620.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 290.0 nM 6.54 Ability of compound to displace (-)-[3H]3-Quinuclidinyl benzilate (-)-[3H]-QNB f... 9371246
Muscarinic acetylcholine receptor M1 Ki = 290.0 nM 6.54 Binding affinity for muscarinic acetylcholine receptor M1 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 620.0 nM 6.21 Ability of compound to displace (-)-[3H]3-Quinuclidinyl benzilate (-)-[3H]-QNB f... 9371246
Muscarinic acetylcholine receptor M2 Ki = 620.0 nM 6.21 Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 1200.0 nM 5.92 Ability of compound to displace (-)-[3H]3-Quinuclidinyl benzilate (-)-[3H]-QNB f... 9371246
Muscarinic acetylcholine receptor M3 Ki = 1200.0 nM 5.92 Binding affinity for muscarinic acetylcholine receptor M3 by measuring displacem... 7853341
Muscarinic acetylcholine receptor Ki = 1500.0 nM 5.82 Affinity for Muscarinic acetylcholine receptors in urinary bladder from Guinea P... 9371246
Muscarinic acetylcholine receptor Ki = 1500.0 nM 5.82 Binding affinity for muscarinic acetylcholine receptor by measuring displacement... 7853341

Literature References

PubMed DOI Target Context # Activities
9371246 10.1021/jm970346t Muscarinic acetylcholine receptor 5
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor 2
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M1 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M2 1
7853341 10.1021/jm00003a011 Muscarinic acetylcholine receptor M3 1

Data from ChEMBL 36 via Core Engine