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Compound Detail

CHEMBL4128341

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c1ccc(C2(c3ccccc3)COC[C@H](CO[C@@H]3CN4CCC3CC4)O2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128341
Phase Preclinical
Structure Type MOL
InChI Key HTYJHPPHBQRXGX-DHIUTWEWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.46
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.80
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 C24H29NO3
MW 379.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.66

Activity Summary

Ki 5 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.34 8.34 4.6 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.94 7.94 11.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 7.72 7.72 19.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.7 7.7 19.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.48 7.48 33.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 4.571 nM 8.34 Displacement of [3H]NMS from recombinant human muscarinic M1 receptor expressed ... 28609709
Muscarinic acetylcholine receptor M4 Ki = 11.48 nM 7.94 Displacement of [3H]NMS from recombinant human muscarinic M4 receptor expressed ... 28609709
Muscarinic acetylcholine receptor M5 Ki = 19.05 nM 7.72 Displacement of [3H]NMS from recombinant human muscarinic M5 receptor expressed ... 28609709
Muscarinic acetylcholine receptor M3 Ki = 19.95 nM 7.7 Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed ... 28609709
Muscarinic acetylcholine receptor M2 Ki = 33.11 nM 7.48 Displacement of [3H]NMS from recombinant human muscarinic M2 receptor expressed ... 28609709

Literature References

PubMed DOI Target Context # Activities
28609709 10.1016/j.ejmech.2017.06.004 Muscarinic acetylcholine receptor M1 1
28609709 10.1016/j.ejmech.2017.06.004 Muscarinic acetylcholine receptor M2 1
28609709 10.1016/j.ejmech.2017.06.004 Muscarinic acetylcholine receptor M3 1
28609709 10.1016/j.ejmech.2017.06.004 Muscarinic acetylcholine receptor M4 1
28609709 10.1016/j.ejmech.2017.06.004 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine