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Compound Detail

CHEMBL85678

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CO/N=C1\CN2CCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85678
Phase Preclinical
Structure Type MOL
InChI Key JFFWZDZAUYUZOI-BQYQJAHWSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

140.2
MW (Da)
0.32
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.49
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 C7H12N2O
MW 140.19
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 0.19

Activity Summary

IC50 8 meas. best 7.74
EC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.74 6.7 18.1 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.1 4.94 7890.0 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 EC50 4.84 4.84 14600.0 1
Muscarinic receptor M1 and M2
CHEMBL2111433
 IC50 4.61 4.61 24558.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 4.57 4.32 26900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 18.2 nM 7.74 Compound was evaluated for inhibition of [3H]cis-methyldioxolane binding to labe... -
Muscarinic acetylcholine receptor IC50 = 18.1 nM 7.74 Muscarinic acetylcholine receptor binding assay was conducted using [3H]cis-meth... 9651157
Muscarinic acetylcholine receptor M2 IC50 = 7890.0 nM 5.1 Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H... -
Muscarinic acetylcholine receptor M3 EC50 = 14600.0 nM 4.84 Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accum... -
Muscarinic acetylcholine receptor M2 IC50 = 16800.0 nM 4.78 Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholi... 9651157
Muscarinic acetylcholine receptor IC50 = 24200.0 nM 4.62 Muscarinic acetylcholine receptor binding assay was conducted using [3H]quinucli... 9651157
Muscarinic receptor M1 and M2 IC50 = 24558.0 nM 4.61 Compound was evaluated for its inhibition of [3H]quinuclidinyl benzilate binding... -
Muscarinic acetylcholine receptor M1 IC50 = 26900.0 nM 4.57 Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylchol... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 85050.0 nM 4.07 Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H... -

Literature References

PubMed DOI Target Context # Activities
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor 3
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M1 2
- 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