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Compound Detail

CHEMBL7634

OXOTREMORINE
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O=C1CCCN1CC#CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL7634
Name OXOTREMORINE
Phase Preclinical
Structure Type MOL
InChI Key RSDOPYMFZBJHRL-UHFFFAOYSA-N
16
Targets
91
Activities
4
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

206.3
MW (Da)
0.71
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H18N2O
MW 206.29
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.91

Activity Summary

Ki 44 meas. best 9.3
IC50 33 meas. best 8.92
EC50 12 meas. best 8.8
Kd 2 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 9.3 7.38 0.5 15
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 9.3 7.94 0.5 5
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.95 8.36 1.1 2
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.92 7.0253 1.2 17
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 8.82 7.81 1.5 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 8.8 7.605 1.6 2
Acetylcholinesterase
CHEMBL3198
 Ki 8.77 7.295 1.7 2
Muscarinic acetylcholine receptor M2
CHEMBL3197
 Ki 8.77 7.295 1.7 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 8.64 6.175 2.3 4
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 8.05 7.7933 9.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.77 6.12 17.0 9
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 7.72 7.72 19.0 1
Cavia porcellus
CHEMBL369
 EC50 7.46 7.41 35.0 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 7.3 7.3 50.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 EC50 7.26 7.26 55.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 7.08 6.23 84.0 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 7.0 6.7967 100.0 3
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.92 6.815 120.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 6.68 6.68 210.0 1
Muscarinic acetylcholine receptor M1
CHEMBL3733
 EC50 6.57 6.57 270.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.4 6.4 400.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 6.03 6.03 930.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 5.92 5.92 1200.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 5.3 5.3 5000.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 IC50 5.1 5.1 8000.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 4.77 4.77 17000.0 1
Muscarinic acetylcholine receptor DM1
CHEMBL2366467
 Ki 4.71 4.69 19400.0 2

Pharmacokinetic Data

Parameter Value Units Species
KA 0.68 - Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 0.5 nM 9.3 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 0.5 nM 9.3 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor M2 Ki = 0.5 nM 9.3 Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 0.5 nM 9.3 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart. 8246221
Muscarinic acetylcholine receptor Ki = 0.5 nM 9.3 In vitro ability to displace 3H-cis-methyltrimethylammoniummethyl-1,3-dioxolane ... -
Muscarinic acetylcholine receptor M1 Ki = 1.122 nM 8.95 Binding affinity to human cloned muscarinic M1 receptor expressed in CHO cells 18182302
Muscarinic acetylcholine receptor IC50 = 1.2 nM 8.92 In vitro binding affinity to the Muscarinic acetylcholine receptor by displacing... 7783150
Muscarinic acetylcholine receptor M4 Ki = 1.5 nM 8.82 Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine rec... 10891110
Muscarinic acetylcholine receptor IC50 = 1.5 nM 8.82 Inhibition of 0.1 nM [3H]cis-methyldioxolane binding to rat neocortex muscarinic... -
Muscarinic acetylcholine receptor M1 EC50 = 1.6 nM 8.8 Agonist activity at human m1 muscarinic acetylcholine receptor expressed in HEK2... 25765911
Acetylcholinesterase Ki = 1.7 nM 8.77 Compound was evaluated for the binding affinity by displacing [3H]oxotremorine f... 1552502
Muscarinic acetylcholine receptor M2 Ki = 1.7 nM 8.77 Ability to displace [3H]oxotremorine ([3H]-OXO-M) from mouse cerebral cortex 1507203
Muscarinic acetylcholine receptor IC50 = 2.0 nM 8.7 Compound was assessed for the binding affinity against muscarinic receptor subty... -
Muscarinic acetylcholine receptor M1 IC50 = 2.3 nM 8.64 Ability to displace [3H]oxotremorine from Muscarinic acetylcholine receptor M1 e... 11597415
Muscarinic acetylcholine receptor IC50 = 2.8 nM 8.55 Ability to displace [3H]cis--2-methyl-5-((dimethylamino)methyl)-1,3-di oxolane f... 1732522
Muscarinic acetylcholine receptor Ki = 4.0 nM 8.4 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Unchecked IC50 = 5.0 nM 8.3 In vitro inhibition of [3H]Oxo-Mas binding to M1 and M4 receptors in rat brain h... 9784113
Muscarinic acetylcholine receptor IC50 = 5.0 nM 8.3 In vitro Binding affinity was measured against Muscarinic acetylcholine receptor... 9438027
Muscarinic acetylcholine receptor Ki = 6.0 nM 8.22 Inhibition of [3H]- oxotremorine-M binding to Muscarinic acetylcholine receptor ... 10891110
Muscarinic acetylcholine receptor M4 EC50 = 9.0 nM 8.05 Positive allosteric modulatory activity at human Muscarinic acetylcholine recept... 31223452

Literature References

PubMed DOI Target Context # Activities
3336014 10.1021/jm00396a024 Mus musculus 6
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M2 5
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor 5
10891110 10.1021/jm9904001 Muscarinic acetylcholine receptor 5
31223452 10.1021/acsmedchemlett.9b00106 Muscarinic acetylcholine receptor M4 4
7783150 10.1021/jm00012a019 Muscarinic acetylcholine receptor 4
1507212 10.1021/jm00095a025 Muscarinic acetylcholine receptor M3 4
1732522 10.1021/jm00079a002 Muscarinic acetylcholine receptor M1 4
9435896 10.1021/jm9702903 Mus musculus 3
3346881 10.1021/jm00398a031 Mus musculus 3
1560440 10.1021/jm00085a016 Muscarinic acetylcholine receptor 3
- 10.1016/S0960-894X(00)80535-1 Muscarinic acetylcholine receptor 3
1875333 10.1021/jm00112a002 Muscarinic acetylcholine receptor 3
8246221 10.1021/jm00075a007 Muscarinic receptor M1 and M2 3
1619616 10.1021/jm00091a007 Muscarinic acetylcholine receptor 3
8558529 10.1021/jm9506433 Mus musculus 3
11597415 10.1016/s0960-894x(01)00559-5 Muscarinic acetylcholine receptor M1 3
8558529 10.1021/jm9506433 Muscarinic acetylcholine receptor 3
1732522 10.1021/jm00079a002 Muscarinic acetylcholine receptor 3
1875333 10.1021/jm00112a002 Mus musculus 3

Data from ChEMBL 36 via Core Engine