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Compound Detail

CHEMBL2042553

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CN(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042553
Phase Preclinical
Structure Type MOL
InChI Key BLGKQVFOHFETTH-FERBBOLQSA-N
Parent Compound CHEMBL2078942
Active Moiety CHEMBL2078942
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

297.4
MW (Da)
2.91
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25NO6
MW 387.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.21

Activity Summary

Ki 5 meas. best 8.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.9 8.9 1.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.82 8.82 1.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.74 8.74 1.8 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.63 8.63 2.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.01 8.01 9.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1.259 nM 8.9 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 22243489
Muscarinic acetylcholine receptor M3 Ki = 1.514 nM 8.82 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 22243489
Muscarinic acetylcholine receptor M5 Ki = 1.82 nM 8.74 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 22243489
Muscarinic acetylcholine receptor M4 Ki = 2.344 nM 8.63 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 22243489
Muscarinic acetylcholine receptor M2 Ki = 9.772 nM 8.01 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 22243489

Literature References

PubMed DOI Target Context # Activities
22243489 10.1021/jm2013216 Unchecked 5
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M5 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M4 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M3 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M2 1
22243489 10.1021/jm2013216 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine