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Compound Detail

CHEMBL310852

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CC(=O)N(C)C(C)C#CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310852
Phase Preclinical
Structure Type MOL
InChI Key VHYUYQHTMPWAPK-UHFFFAOYSA-N
7
Targets
27
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

208.3
MW (Da)
0.95
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.63
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 C12H20N2O
MW 208.30
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.64

Activity Summary

Ki 17 meas. best 9.07
Kd 6 meas. best 6.85
EC50 4 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 9.72 7.72 0.2 3
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 9.07 7.511 0.9 10
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.4 7.3525 4.0 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 7.4 7.4 40.0 1
Cavia porcellus
CHEMBL369
 Kd 6.85 6.6967 140.0 3
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 6.72 6.72 190.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 6.62 6.62 240.0 2
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 6.62 6.62 240.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Ki 6.48 6.48 330.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Ki 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 0.19 nM 9.72 Concentration that elicits 50% of its own maximum contractile response in guinea... 3346881
Muscarinic acetylcholine receptor Ki = 0.86 nM 9.07 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor M2 Ki = 4.0 nM 8.4 Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor Ki = 4.0 nM 8.4 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 23.4 nM 7.63 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor M1 Ki = 40.0 nM 7.4 Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor Ki = 40.0 nM 7.4 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 60.0 nM 7.22 Displacement of [3H]3-quinuclidinyl benzilate ([3H]-QNB) from muscarinic acetylc... 1507212
Muscarinic acetylcholine receptor Ki = 64.0 nM 7.19 Inhibition of [3H]N-methylscopolamine binding to muscarinic acetylcholine recept... 1732545
Muscarinic acetylcholine receptor Ki = 64.0 nM 7.19 Compound was tested for the concentration that inhibited the specific binding of... 2704032
Muscarinic acetylcholine receptor Ki = 70.0 nM 7.16 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor M2 Ki = 70.0 nM 7.16 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart. 8246221
Muscarinic acetylcholine receptor Ki = 80.0 nM 7.1 Binding activity against Muscarinic acetylcholine receptor in rat cortex, using ... 2258905
Muscarinic acetylcholine receptor M2 Ki = 80.0 nM 7.1 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Cavia porcellus Kd = 140.0 nM 6.85 Equilibrium dissociation constant receptor complex, measured in guinea pig urina... 3346881
Muscarinic acetylcholine receptor Ki = 180.0 nM 6.75 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor M2 Ki = 180.0 nM 6.75 Tested for binding affinity to [3H]QNB and GppNHp radiolabeled muscarinic M2 rec... 8246221
Muscarinic acetylcholine receptor M3 EC50 = 190.0 nM 6.72 Muscarinic acetylcholine receptor M3 agonistic/antagonistic activity in guinea p... 1507212
Cavia porcellus EC50 = 190.0 nM 6.72 In vitro effective concentration required to agonise oxotremorine-induced tremor... 2704032
Cavia porcellus EC50 = 190.0 nM 6.72 Concentration that elicits 50% of its own maximum contractile response, in guine... 3346873

Literature References

PubMed DOI Target Context # Activities
3346881 10.1021/jm00398a031 Cavia porcellus 6
1875333 10.1021/jm00112a002 Mus musculus 6
3346881 10.1021/jm00398a031 Mus musculus 5
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor 5
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M2 5
1507212 10.1021/jm00095a025 Muscarinic acetylcholine receptor M3 4
1875333 10.1021/jm00112a002 Muscarinic acetylcholine receptor 3
2704032 10.1021/jm00124a022 Cavia porcellus 3
3346873 10.1021/jm00398a015 Cavia porcellus 3
8246221 10.1021/jm00075a007 Muscarinic receptor M1 and M2 3
2153827 10.1021/jm00164a044 Muscarinic acetylcholine receptor M3 3
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor M1 2
2153827 10.1021/jm00164a044 Muscarinic acetylcholine receptor M4 2
1732545 10.1021/jm00080a013 Muscarinic acetylcholine receptor 2
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor M2 1
2153827 10.1021/jm00164a044 Muscarinic acetylcholine receptor 1
2258905 10.1021/jm00174a015 Muscarinic receptor M1 and M2 1
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M1 1
1732545 10.1021/jm00080a013 Mus musculus 1
2704032 10.1021/jm00124a022 Muscarinic acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine