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Compound Detail

CHEMBL403773

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Cl.Cl.OC(CCCN1CCC(C2CCN(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1)(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL403773
Phase Preclinical
Structure Type MOL
InChI Key VNPBUFXHTACLEO-UHFFFAOYSA-N
Parent Compound CHEMBL1185269
Active Moiety CHEMBL1185269
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

616.9
MW (Da)
7.84
ALogP
4
HBA
2
HBD
46.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H54Cl2N2O2
MW 689.81
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.21

Activity Summary

Ki 5 meas. best 7.13
EC50 1 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.13 7.13 74.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 6.86 6.86 138.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.14 6.14 724.4 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.11 6.11 776.2 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.1 6.1 794.3 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.06 6.06 871.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 74.13 nM 7.13 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 18395442
Muscarinic acetylcholine receptor M4 EC50 = 138.0 nM 6.86 Antagonist activity at human muscarinic M4 receptor expressed in CHO cells asses... 18395442
Muscarinic acetylcholine receptor M3 Ki = 724.44 nM 6.14 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 18395442
Muscarinic acetylcholine receptor M5 Ki = 776.25 nM 6.11 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 18395442
Muscarinic acetylcholine receptor M1 Ki = 794.33 nM 6.1 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 18395442
Muscarinic acetylcholine receptor M2 Ki = 870.96 nM 6.06 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 18395442

Literature References

PubMed DOI Target Context # Activities
18395442 10.1016/j.bmcl.2008.03.061 Muscarinic acetylcholine receptor M4 4
18395442 10.1016/j.bmcl.2008.03.061 Muscarinic acetylcholine receptor M1 3
18395442 10.1016/j.bmcl.2008.03.061 Muscarinic acetylcholine receptor M2 3
18395442 10.1016/j.bmcl.2008.03.061 Muscarinic acetylcholine receptor M3 3
18395442 10.1016/j.bmcl.2008.03.061 Muscarinic acetylcholine receptor M5 3

Data from ChEMBL 36 via Core Engine