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Compound Detail

CHEMBL84893

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C(#Cc1ccccc1)CO/N=C1\CN2CCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL84893
Phase Preclinical
Structure Type MOL
InChI Key PXNORIDOJLRDSM-FOCLMDBBSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

240.3
MW (Da)
1.75
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.45
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 C15H16N2O
MW 240.31
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.40

Activity Summary

IC50 10 meas. best 7.34
EC50 1 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.34 6.522 46.0 5
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.48 5.48 3300.0 1
Muscarinic receptor M1 and M2
CHEMBL2111433
 IC50 5.3 5.3 5012.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.27 5.27 5420.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 4.59 4.59 25800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 46.0 nM 7.34 Compound was evaluated for inhibition of [3H]cis-methyldioxolane binding to labe... -
Muscarinic acetylcholine receptor IC50 = 46.0 nM 7.34 Binding affinity towards muscarinic receptor using [3H]cis-methyldioxolane (CMD)... -
Muscarinic acetylcholine receptor IC50 = 46.4 nM 7.33 Muscarinic acetylcholine receptor binding assay was conducted using [3H]cis-meth... 9651157
Muscarinic acetylcholine receptor M1 EC50 = 3300.0 nM 5.48 Effective concentration for HMPA (human muscarinic inositol phosphate accumulati... -
Muscarinic receptor M1 and M2 IC50 = 5012.0 nM 5.3 Compound was evaluated for its inhibition of [3H]quinuclidinyl benzilate binding... -
Muscarinic acetylcholine receptor IC50 = 5012.0 nM 5.3 Binding affinity towards muscarinic receptor using [3H]quinuclidinyl benzilate (... -
Muscarinic acetylcholine receptor IC50 = 5010.0 nM 5.3 Muscarinic acetylcholine receptor binding assay was conducted using [3H]quinucli... 9651157
Muscarinic acetylcholine receptor M1 IC50 = 5420.0 nM 5.27 Inhibitory activity against human Muscarinic acetylcholine receptor M1 using [3H... -
Muscarinic acetylcholine receptor M1 IC50 = 5420.0 nM 5.27 Binding affinity of [3H]-QNB to CHO cells expressing human Muscarinic acetylchol... 9651157
Muscarinic acetylcholine receptor M2 IC50 = 25800.0 nM 4.59 Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H... -
Muscarinic acetylcholine receptor M2 IC50 = 25800.0 nM 4.59 Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholi... 9651157

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M1 3
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor 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
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M2 2
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M5 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptors; M1 & M2 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M4 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M5 1
9651157 10.1021/jm960683m Muscarinic acetylcholine receptor M3 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M4 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M2 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M3 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptor M1 1
- 10.1016/0960-894X(95)00086-9 Muscarinic acetylcholine receptors; M1 & M2 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic acetylcholine receptor M2 1
- 10.1016/S0960-894X(00)80538-7 Muscarinic receptor M1 and M2 1

Data from ChEMBL 36 via Core Engine