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Compound Detail

CHEMBL3084413

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C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C=C(c1cccs1)c1cccs1)C2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3084413
Phase Preclinical
Structure Type MOL
InChI Key BWOXSKDDWQTJRH-ZIGIEQIVSA-M
Parent Compound CHEMBL3140264
Active Moiety CHEMBL3140264
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

330.5
MW (Da)
5.26
ALogP
2
HBA
0
HBD
0.0
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24BrNS2
MW 410.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.14

Activity Summary

Ki 3 meas. best 9.42
Kd 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 10.0 9.5 0.1 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.42 9.42 0.4 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.35 9.35 0.5 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.14 9.14 0.7 1

Pharmacokinetic Data

Parameter Value Units Species
CL 85.0 mL.min-1.kg-1 Rattus norvegicus
F 2.4 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Kd = 0.1 nM 10.0 Antagonist activity against human M3 receptor expressed in CHO cells assessed as... 19630384
Muscarinic acetylcholine receptor M1 Ki = 0.38 nM 9.42 Displacement of [3H]N-methyl Scopolamine from human muscarinic M1 receptor expre... 19630384
Muscarinic acetylcholine receptor M3 Ki = 0.45 nM 9.35 Displacement of [3H]N-methyl Scopolamine from human muscarinic M3 receptor expre... 19630384
Muscarinic acetylcholine receptor M2 Ki = 0.73 nM 9.14 Displacement of [3H]N-methyl Scopolamine from human muscarinic M2 receptor expre... 19630384
Muscarinic acetylcholine receptor M3 Kd = 1.0 nM 9.0 Antagonist activity at human muscarinic M3 receptor in human bronchus assessed a... 19630384

Literature References

PubMed DOI Target Context # Activities
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M3 5
19630384 10.1021/jm900736e Mus musculus 3
19630384 10.1021/jm900736e Rattus norvegicus 2
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M1 1
19630384 10.1021/jm900736e Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine