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Compound Detail

CHEMBL315676

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

Basic Information

ChEMBL ID CHEMBL315676
Phase Preclinical
Structure Type MOL
InChI Key NBYBORGTFLJPJT-MDZDMXLPSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

164.2
MW (Da)
0.33
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.33
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 C9H12N2O
MW 164.21
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.36

Activity Summary

IC50 8 meas. best 8.46
EC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.46 7.4267 3.5 3
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.05 6.05 890.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.98 5.6 1040.0 2
Muscarinic receptor M1 and M2
CHEMBL2111433
 IC50 5.36 5.36 4359.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.31 5.165 4890.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 3.5 nM 8.46 Compound was evaluated for inhibition of [3H]cis-methyldioxolane binding to labe... -
Muscarinic acetylcholine receptor IC50 = 3.5 nM 8.46 Muscarinic acetylcholine receptor binding assay was conducted using [3H]cis-meth... 9651157
Muscarinic acetylcholine receptor M1 EC50 = 890.0 nM 6.05 Effective concentration for HMPA (human muscarinic inositol phosphate accumulati... -
Muscarinic acetylcholine receptor M2 IC50 = 1040.0 nM 5.98 Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H... -
Muscarinic receptor M1 and M2 IC50 = 4359.0 nM 5.36 Compound was evaluated for its inhibition of [3H]quinuclidinyl benzilate binding... -
Muscarinic acetylcholine receptor IC50 = 4350.0 nM 5.36 Muscarinic acetylcholine receptor binding assay was conducted using [3H]quinucli... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 4890.0 nM 5.31 Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylchol... 9651157
Muscarinic acetylcholine receptor M2 IC50 = 6030.0 nM 5.22 Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholi... 9651157
Muscarinic acetylcholine receptor M3 EC50 = 8400.0 nM 5.08 Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accum... -
Muscarinic acetylcholine receptor M1 IC50 = 9510.0 nM 5.02 Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H... -

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
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M1 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 receptors; M1 & M2 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M3 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine