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Compound Detail

CHEMBL557216

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C[N+]12CCC(CC1)C(OC(=O)C(O)(CN1CCOCC1)c1ccccc1)C2.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557216
Phase Preclinical
Structure Type MOL
InChI Key KEUICZCICLRJLT-UHFFFAOYSA-M
Parent Compound CHEMBL1196509
Active Moiety CHEMBL1196509
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
0.99
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31IN2O4
MW 502.39
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 0.11

Activity Summary

Ki 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.4 5.4 3980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 3980.0 nM 5.4 Displacement of [3H]QNB from rat ileum Muscarinic acetylcholine receptor 2296026

Literature References

PubMed DOI Target Context # Activities
2296026 10.1021/jm00163a050 Muscarinic acetylcholine receptor 1
2296026 10.1021/jm00163a050 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine