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Compound Detail

CHEMBL219786

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C[N+]1(C)CCC[C@H]1[C@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219786
Phase Preclinical
Structure Type MOL
InChI Key NIWWXHZNICDGMJ-NFQNBQCWSA-M
Parent Compound CHEMBL1182201
Active Moiety CHEMBL1182201
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.6
MW (Da)
4.79
ALogP
2
HBA
0
HBD
9.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32INOS
MW 473.46
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.79

Activity Summary

Ki 5 meas. best 9.97
Kd 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 9.97 9.97 0.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.93 9.93 0.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.47 9.47 0.3 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.06 9.06 0.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.02 9.02 1.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M5 Ki = 0.1072 nM 9.97 Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells 17305327
Muscarinic acetylcholine receptor M1 Ki = 0.1175 nM 9.93 Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells 17305327
Muscarinic acetylcholine receptor M3 Ki = 0.3388 nM 9.47 Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells 17305327
Muscarinic acetylcholine receptor M4 Ki = 0.871 nM 9.06 Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells 17305327
Muscarinic acetylcholine receptor M2 Ki = 0.955 nM 9.02 Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells 17305327
Muscarinic acetylcholine receptor M2 Kd = 1.0 nM 9.0 Antagonist activity at muscarinic receptor M2 assessed as contraction of electri... 17305327

Literature References

PubMed DOI Target Context # Activities
17305327 10.1021/jm061374r Muscarinic acetylcholine receptor M1 2
17305327 10.1021/jm061374r Muscarinic acetylcholine receptor M2 2
17305327 10.1021/jm061374r Muscarinic acetylcholine receptor M3 2
17305327 10.1021/jm061374r Muscarinic acetylcholine receptor M4 2
17305327 10.1021/jm061374r Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine