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Compound Detail

CHEMBL292857

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C[N+]1(C)C2CCC1CC1(C2)OC(=O)C(c2ccccc2)(c2ccccc2)O1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292857
Phase Preclinical
Structure Type MOL
InChI Key JZSYDTXBIMSNGM-UHFFFAOYSA-M
Parent Compound CHEMBL1183364
Active Moiety CHEMBL1183364
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.60
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26INO3
MW 491.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.54

Activity Summary

Ki 8 meas. best 9.4
Kd 4 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 9.4 9.25 0.4 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 8.44 8.06 3.6 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.38 8.07 4.2 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.36 8.345 4.4 2
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 7.98 7.64 10.5 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.92 7.7 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 0.3981 nM 9.4 Compound was tested for inhibiting [3H]pirenzepine Binding to Muscarinic recepto... -
Muscarinic acetylcholine receptor M1 Ki = 0.7943 nM 9.1 Compound was tested for inhibiting [3H]pirenzepine Binding to Muscarinic recepto... -
Muscarinic acetylcholine receptor M3 Kd = 3.631 nM 8.44 Evaluation of antagonistic affinity against muscarinic receptor (M3) in guinea p... -
Muscarinic acetylcholine receptor M2 Kd = 4.169 nM 8.38 Evaluation of antagonistic affinity against muscarinic receptor (M2) in guinea p... -
Muscarinic acetylcholine receptor M4 Ki = 4.365 nM 8.36 Compound was tested for binding affinity against Muscarinic acetylcholine recept... -
Muscarinic acetylcholine receptor M4 Ki = 4.677 nM 8.33 Compound was tested for binding affinity against Muscarinic acetylcholine recept... -
Muscarinic acetylcholine receptor M3 Ki = 10.47 nM 7.98 Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarini... -
Muscarinic acetylcholine receptor M2 Ki = 12.02 nM 7.92 Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarini... -
Muscarinic acetylcholine receptor M2 Kd = 17.38 nM 7.76 Evaluation of antagonistic affinity against muscarinic receptor (M2) in guinea p... -
Muscarinic acetylcholine receptor M3 Kd = 20.89 nM 7.68 Evaluation of antagonistic affinity against muscarinic receptor (M3) in guinea p... -
Muscarinic acetylcholine receptor M2 Ki = 33.11 nM 7.48 Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarini... -
Muscarinic acetylcholine receptor M3 Ki = 50.12 nM 7.3 Compound was tested for inhibiting [3H]N-Methyl-scopolamine Binding to Muscarini... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00403-G Muscarinic acetylcholine receptor M2 4
- 10.1016/0960-894X(95)00403-G Muscarinic acetylcholine receptor M3 4
- 10.1016/0960-894X(95)00403-G Muscarinic acetylcholine receptor M1 2
- 10.1016/0960-894X(95)00403-G Muscarinic acetylcholine receptor M4 2

Data from ChEMBL 36 via Core Engine