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Compound Detail

CHEMBL275104

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O=C1CCON1CC#CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL275104
Phase Preclinical
Structure Type MOL
InChI Key VMJSEWCRPGCNOF-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

208.3
MW (Da)
0.25
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.61
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 C11H16N2O2
MW 208.26
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.75

Activity Summary

Ki 5 meas. best 7.16
IC50 4 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.8 8.8 1.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.16 7.16 70.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.11 7.11 78.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 6.67 6.11 215.0 2
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.65 6.65 222.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.41 6.41 392.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.29 6.29 510.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.04 6.04 905.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 1.6 nM 8.8 Compound was assessed for the binding affinity against muscarinic receptor subty... -
Muscarinic acetylcholine receptor M2 Ki = 70.0 nM 7.16 Displacement of [3H]QNB from human muscarinic M2 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M1 IC50 = 78.0 nM 7.11 Binding affinity against Muscarinic receptor M1 in rat brain using [3H]-PZ (pire... -
Muscarinic acetylcholine receptor M2 IC50 = 215.0 nM 6.67 Muscarinic receptor M2 in rat heart using [3H]QNB (quinuclidinyl benzylate) radi... -
Muscarinic acetylcholine receptor M4 Ki = 222.0 nM 6.65 Displacement of [3H]QNB from human muscarinic M4 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M3 Ki = 392.0 nM 6.41 Displacement of [3H]QNB from human muscarinic M3 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M5 Ki = 510.0 nM 6.29 Displacement of [3H]QNB from human muscarinic M5 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M1 Ki = 905.0 nM 6.04 Displacement of [3H]QNB from human muscarinic M1 receptor expressed in CHO cells 17889543
Muscarinic acetylcholine receptor M2 IC50 = 2800.0 nM 5.55 Binding affinity against Muscarinic receptor M2 in rat brain using [3H]QNB (quin... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00150-9 Muscarinic acetylcholine receptor M2 2
- 10.1016/S0960-894X(97)00150-9 Muscarinic acetylcholine receptor M1 1
- 10.1016/S0960-894X(97)00150-9 Muscarinic acetylcholine receptor 1
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 M3 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