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Compound Detail

CHEMBL64788

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COC(=O)C1CC2CCCC1N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL64788
Phase Preclinical
Structure Type MOL
InChI Key UQNMBYYNYGZWBK-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

169.2
MW (Da)
0.69
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H15NO2
MW 169.22
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 1.32

Activity Summary

Ki 10 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.82 6.82 150.0 2
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.58 6.58 260.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.32 6.32 480.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 6.32 6.32 480.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 5.1 5.1 7900.0 1
Muscarinic acetylcholine receptor M4
CHEMBL317
 Ki 5.1 5.1 7900.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 4.75 4.75 18000.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 150.0 nM 6.82 The compound was evaluated for percentage inhibition of binding of [3H]- nicotin... 9622546
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 150.0 nM 6.82 Inhibition of binding of [3H]nicotine to Nicotinic acetylcholine receptor alpha4... 9622546
Muscarinic acetylcholine receptor M1 Ki = 260.0 nM 6.58 Affinity versus [3H]oxotremorine M (agonist) binding to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M1 Ki = 260.0 nM 6.58 Inhibition of binding of [3H]oxotremorine M to Muscarinic acetylcholine receptor... 9622546
Muscarinic acetylcholine receptor M2 Ki = 480.0 nM 6.32 Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ... 9622546
Muscarinic acetylcholine receptor M2 Ki = 480.0 nM 6.32 Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M4 Ki = 7900.0 nM 5.1 Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ... 9622546
Muscarinic acetylcholine receptor M4 Ki = 7900.0 nM 5.1 Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... 9622546
Muscarinic acetylcholine receptor M3 Ki = 18000.0 nM 4.75 Inhibition of binding of [3H]quinuclidinyl benzilate to muscarinic receptors in ... 9622546
Muscarinic acetylcholine receptor M3 Ki = 18000.0 nM 4.75 Inhibition of binding of [3H]quinuclidinyl benzilate to Muscarinic acetylcholine... 9622546

Literature References

PubMed DOI Target Context # Activities
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M1 7
9622546 10.1021/jm9705115 Neuronal acetylcholine receptor; alpha4/beta2 2
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M2 2
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M3 2
9622546 10.1021/jm9705115 Muscarinic acetylcholine receptor M4 2

Data from ChEMBL 36 via Core Engine