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Compound Detail

CHEMBL2111842

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O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C\I)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2111842
Phase Preclinical
Structure Type MOL
InChI Key MMUQVFDMUDOFSH-DQMBVKLJSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
2.85
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.58
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 C18H22INO3
MW 427.28
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.73

Activity Summary

Kd 4 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Kd 9.89 9.765 0.1 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Kd 9.37 9.29 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Kd = 0.13 nM 9.89 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H... 7562924
Muscarinic acetylcholine receptor M1 Kd = 0.23 nM 9.64 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H... 7562924
Muscarinic acetylcholine receptor M2 Kd = 0.43 nM 9.37 In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H... 7562924
Muscarinic acetylcholine receptor M2 Kd = 0.62 nM 9.21 In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H... 7562924

Literature References

PubMed DOI Target Context # Activities
7562924 10.1021/jm00020a004 Rattus norvegicus 140
7562924 10.1021/jm00020a004 ADMET 4
7562924 10.1021/jm00020a004 Muscarinic acetylcholine receptor M1 2
7562924 10.1021/jm00020a004 Muscarinic acetylcholine receptor M2 2
7562924 10.1021/jm00020a004 Muscarinic acetylcholine receptor M4 2

Data from ChEMBL 36 via Core Engine