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Compound Detail

CHEMBL326450

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CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(OC)ccc2C1O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326450
Phase Preclinical
Structure Type MOL
InChI Key XQLXDIIVOCDWBZ-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
5.15
ALogP
5
HBA
1
HBD
63.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30N2O4
MW 434.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.16

Activity Summary

Ki 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.0 9.0 1.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.82 6.82 151.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.47 6.47 338.8 2
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 4.95 4.95 11220.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 4.88 4.88 13180.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 1.0 nM 9.0 Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M4 in t... 12086495
Muscarinic acetylcholine receptor M4 Ki = 1.0 nM 9.0 Binding affinity to human M4 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M3 Ki = 151.36 nM 6.82 Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M3 in t... 12086495
Muscarinic acetylcholine receptor M3 Ki = 151.0 nM 6.82 Binding affinity to human M3 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M2 Ki = 338.84 nM 6.47 Inhibition of [3H]-NMS binding to human muscarinic acetylcholine receptor M2 in ... 12086495
Muscarinic acetylcholine receptor M2 Ki = 339.0 nM 6.47 Binding affinity to human M2 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M5 Ki = 11220.18 nM 4.95 Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M5 in t... 12086495
Muscarinic acetylcholine receptor M5 Ki = 11220.0 nM 4.95 Binding affinity to human M5 muscarinic receptor 23379472
Muscarinic acetylcholine receptor M1 Ki = 13182.57 nM 4.88 Inhibition of [3H]NMS binding to human muscarinic acetylcholine receptor M1 in t... 12086495
Muscarinic acetylcholine receptor M1 Ki = 13180.0 nM 4.88 Binding affinity to human M1 muscarinic receptor 23379472

Literature References

PubMed DOI Target Context # Activities
12086495 10.1021/jm011116o Muscarinic acetylcholine receptor M1 1
12086495 10.1021/jm011116o Muscarinic acetylcholine receptor M2 1
12086495 10.1021/jm011116o Muscarinic acetylcholine receptor M3 1
12086495 10.1021/jm011116o Muscarinic acetylcholine receptor M4 1
12086495 10.1021/jm011116o Muscarinic acetylcholine receptor M5 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M5 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M4 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M3 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M2 1
23379472 10.1021/jm301774u Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine