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Compound Detail

CHEMBL313918

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C#CCC#CCO/N=C1\CN2CCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL313918
Phase Preclinical
Structure Type MOL
InChI Key IVALIPSTPXYJMQ-OUKQBFOZSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
0.72
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.37
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 C12H14N2O
MW 202.26
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 7.66
EC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.66 6.79 22.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.55 5.32 2840.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.33 5.33 4700.0 1
Muscarinic receptor M1 and M2
CHEMBL2111433
 IC50 5.05 5.05 8834.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.05 5.025 8830.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 4.79 4.79 16400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 22.0 nM 7.66 Compound was evaluated for inhibition of [3H]cis-methyldioxolane binding to labe... -
Muscarinic acetylcholine receptor IC50 = 22.0 nM 7.66 Muscarinic acetylcholine receptor binding assay was conducted using [3H]cis-meth... 9651157
Muscarinic acetylcholine receptor M2 IC50 = 2840.0 nM 5.55 Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H... -
Muscarinic acetylcholine receptor M1 EC50 = 4700.0 nM 5.33 Effective concentration for HMPA (human muscarinic inositol phosphate accumulati... -
Muscarinic acetylcholine receptor M2 IC50 = 8070.0 nM 5.09 Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholi... 9651157
Muscarinic receptor M1 and M2 IC50 = 8834.0 nM 5.05 Compound was evaluated for its inhibition of [3H]quinuclidinyl benzilate binding... -
Muscarinic acetylcholine receptor IC50 = 8834.0 nM 5.05 Muscarinic acetylcholine receptor binding assay was conducted using [3H]quinucli... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 8830.0 nM 5.05 Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylchol... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 10010.0 nM 5.0 Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H... -
Muscarinic acetylcholine receptor M3 EC50 = 16400.0 nM 4.79 Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accum... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M1 3
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor 3
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M3 2
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptors; M1 & M2 2
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic receptor M1 and M2 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M2 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M2 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M1 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptors; M1 & M2 1

Data from ChEMBL 36 via Core Engine