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Compound Detail

CHEMBL402207

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C[N+]1(CCCC(O)(c2ccccc2)c2ccccc2)CCC(C2CC[N+](C)(CCCC(O)(c3ccccc3)c3ccccc3)CC2)CC1.[I-].[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL402207
Phase Preclinical
Structure Type MOL
InChI Key DYKWWNCEKVABFK-UHFFFAOYSA-L
Parent Compound CHEMBL1185245
Active Moiety CHEMBL1185245
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

647.0
MW (Da)
8.13
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.14
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 C44H58I2N2O2
MW 900.77
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness 0.10

Activity Summary

Ki 5 meas. best 7.9
EC50 1 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.9 7.9 12.6 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 7.17 7.17 67.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.44 6.44 363.1 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.43 6.43 371.5 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.23 6.23 588.8 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.22 6.22 602.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 12.59 nM 7.9 Displacement of [3H]N-methylscopolamine from human muscarinic M4 receptor expres... 18395442
Muscarinic acetylcholine receptor M4 EC50 = 67.0 nM 7.17 Antagonist activity at human muscarinic M4 receptor expressed in CHO cells asses... 18395442
Muscarinic acetylcholine receptor M2 Ki = 363.08 nM 6.44 Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor expres... 18395442
Muscarinic acetylcholine receptor M3 Ki = 371.54 nM 6.43 Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expres... 18395442
Muscarinic acetylcholine receptor M5 Ki = 588.84 nM 6.23 Displacement of [3H]N-methylscopolamine from human muscarinic M5 receptor expres... 18395442
Muscarinic acetylcholine receptor M1 Ki = 602.56 nM 6.22 Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor expres... 18395442

Literature References

PubMed DOI Target Context # Activities
18395442 10.1016/j.bmcl.2008.03.061 Muscarinic acetylcholine receptor M4 5
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