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Compound Detail

CHEMBL239866

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C(#CCN1CCCCC1)COC1=NOCC1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239866
Phase Preclinical
Structure Type MOL
InChI Key PBFSACOMFMTPRN-UHFFFAOYSA-N
Parent Compound CHEMBL1182472
Active Moiety CHEMBL1182472
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

222.3
MW (Da)
1.23
ALogP
4
HBA
0
HBD
34.1
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H20N2O6
MW 312.32
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.89

Activity Summary

Ki 5 meas. best 6.06
EC50 2 meas. best 5.96
Kd 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.22 6.22 602.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.06 6.06 876.0 1
Unchecked
CHEMBL612545
 EC50 5.96 5.96 1096.5 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 5.75 5.75 1778.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 5.41 5.41 3919.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 5.34 5.34 4550.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.29 5.29 5139.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.22 5.22 6041.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 4.66 4.66 21877.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 602.56 nM 6.22 Binding affinity to muscarinic M2 receptor in electrically stimulated guinea-pig... 17889543
Muscarinic acetylcholine receptor M2 Ki = 876.0 nM 6.06 Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells 17889543
Unchecked EC50 = 1096.48 nM 5.96 Agonist activity at muscarinic M2 receptor in electrically stimulated guinea-pig... 17889543
Muscarinic acetylcholine receptor M3 EC50 = 1778.28 nM 5.75 Agonist activity at muscarinic M3 receptor in guinea-pig ileum 17889543
Muscarinic acetylcholine receptor M3 Ki = 3919.0 nM 5.41 Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M1 Ki = 4550.0 nM 5.34 Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M5 Ki = 5139.0 nM 5.29 Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M4 Ki = 6041.0 nM 5.22 Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M3 Kd = 21877.62 nM 4.66 Binding affinity to muscarinic M3 receptor in guinea-pig ileum 17889543

Literature References

PubMed DOI Target Context # Activities
17889543 10.1016/j.bmc.2007.09.003 Unchecked 5
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M3 4
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M1 1
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M2 1
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M4 1
17889543 10.1016/j.bmc.2007.09.003 Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine