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Compound Detail

CHEMBL2021478

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CN(C)[C@@H]1CCCC[C@@H]1N(C)CC(=O)N1c2ccccc2NC(=O)c2ccccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2021478
Phase Preclinical
Structure Type MOL
InChI Key HRTBCTVVOSBTBF-ZZYOSWMOSA-N
Parent Compound CHEMBL2027846
Active Moiety CHEMBL2027846
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.72
ALogP
4
HBA
1
HBD
55.9
PSA (Ų)
0.84
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 C28H34N4O10
MW 586.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

Ki 4 meas. best 8.46
Kd 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.85 8.1467 1.4 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.46 8.46 3.5 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.2 8.2 6.3 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.91 7.91 12.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.413 nM 8.85 Antagonist activity at peripheral muscarinic M4 receptor in rabbit vas deferens ... 18595721
Muscarinic acetylcholine receptor M2 Ki = 3.467 nM 8.46 Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M2... 18595721
Muscarinic acetylcholine receptor M1 Ki = 6.31 nM 8.2 Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M1... 18595721
Unchecked Kd = 9.55 nM 8.02 Antagonist activity at peripheral muscarinic M2 receptor in guinea pig left atri... 18595721
Muscarinic acetylcholine receptor M4 Ki = 12.3 nM 7.91 Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4... 18595721
Unchecked Kd = 26.92 nM 7.57 Antagonist activity at peripheral muscarinic M3 receptor in guinea pig longitudi... 18595721
Muscarinic acetylcholine receptor M3 Ki = 48.98 nM 7.31 Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M3... 18595721

Literature References

PubMed DOI Target Context # Activities
18595721 10.1016/j.bmc.2008.06.025 Unchecked 3
18595721 10.1016/j.bmc.2008.06.025 Muscarinic acetylcholine receptor M1 1
18595721 10.1016/j.bmc.2008.06.025 Muscarinic acetylcholine receptor M2 1
18595721 10.1016/j.bmc.2008.06.025 Muscarinic acetylcholine receptor M3 1
18595721 10.1016/j.bmc.2008.06.025 Muscarinic acetylcholine receptor M4 1

Data from ChEMBL 36 via Core Engine