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Compound Detail

CHEMBL203627

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CN(C)Cc1c2n(c3ccccc13)Cc1c(CN(C)C)c3ccccc3n1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203627
Phase Preclinical
Structure Type MOL
InChI Key PUDDOANNCQNPJM-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.13
ALogP
4
HBA
0
HBD
16.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4
MW 372.52
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.41

Activity Summary

Ki 5 meas. best 5.3
EC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.35 5.565 446.7 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 5.3 4.9975 5011.9 4
Acetylcholine receptor
CHEMBL2096975
 Ki 4.97 4.97 10715.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 EC50 = 446.68 nM 6.35 Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in Na,K,Pi buffer 16387499
Neuronal acetylcholine receptor subunit alpha-7 Ki = 5011.87 nM 5.3 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 5400.0 nM 5.27 Displacement of [3H]methyllycaconitine from alpha7 nAChR in tsA201 cells co-expr... 17722904
Acetylcholine receptor Ki = 10715.19 nM 4.97 Displacement of (+/-)-[3H]epibatidine from muscle type nAChR of Torpedo californ... 16387499
Muscarinic acetylcholine receptor M2 EC50 = 16595.87 nM 4.78 Inhibition of [3H]NMS dissociation from muscarinic M2 receptor in hepes buffer 16387499
Neuronal acetylcholine receptor subunit alpha-7 Ki = 19000.0 nM 4.72 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904
Neuronal acetylcholine receptor subunit alpha-7 Ki = 19952.62 nM 4.7 Displacement of [3H]methyllycaconitine from human alpha-7 in tsA201 cells coexpr... 17722904

Literature References

PubMed DOI Target Context # Activities
17722904 10.1021/jm070574f Neuronal acetylcholine receptor subunit alpha-7 4
16387499 10.1016/j.bmcl.2005.12.030 Muscarinic acetylcholine receptor M2 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta2 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha3/beta4 2
17722904 10.1021/jm070574f Neuronal acetylcholine receptor; alpha4/beta4 2
17722904 10.1021/jm070574f 5-hydroxytryptamine receptor 3A 2
16387499 10.1016/j.bmcl.2005.12.030 Unchecked 1
16387499 10.1016/j.bmcl.2005.12.030 Acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine