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Compound Detail

CHEMBL127587

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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 CHEMBL127587
Phase Preclinical
Structure Type MOL
InChI Key MMUQVFDMUDOFSH-UCPUOCAQSA-N
3
Targets
6
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 6 meas. best 9.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL317
 Kd 9.45 9.035 0.4 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Kd 9.42 8.795 0.4 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Kd 7.53 7.455 29.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Kd = 0.356 nM 9.45 In vitro binding affinity towards Muscarinic acetylcholine receptor M4 using [3H... 7562924
Muscarinic acetylcholine receptor M1 Kd = 0.383 nM 9.42 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H... 7562924
Muscarinic acetylcholine receptor M4 Kd = 2.39 nM 8.62 In vitro binding affinity towards Muscarinic acetylcholine receptor M4 using [3H... 7562924
Muscarinic acetylcholine receptor M1 Kd = 6.83 nM 8.17 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H... 7562924
Muscarinic acetylcholine receptor M2 Kd = 29.6 nM 7.53 In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H... 7562924
Muscarinic acetylcholine receptor M2 Kd = 41.2 nM 7.38 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 149
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