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Compound Detail

CHEMBL3622596

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CN(C)C(=O)N1CCC(N(C)C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622596
Phase Preclinical
Structure Type MOL
InChI Key DGJVNEMXBDRKEH-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

185.3
MW (Da)
0.30
ALogP
2
HBA
0
HBD
26.8
PSA (Ų)
0.59
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 C9H19N3O
MW 185.27
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -1.65

Activity Summary

Ki 6 meas. best 5.64
EC50 4 meas. best 5.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.64 5.64 2290.9 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.19 5.19 6400.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.19 5.19 6400.0 2
Neuronal acetylcholine receptor subunit alpha-4/beta-2
CHEMBL3883314
 EC50 5.01 5.005 9772.4 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 4.5 4.495 32000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2300.0 nM 5.64 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2290.87 nM 5.64 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6400.0 nM 5.19 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6456.54 nM 5.19 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6400.0 nM 5.19 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6456.54 nM 5.19 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor subunit alpha-4/beta-2 EC50 = 9772.37 nM 5.01 Agonist activity at mouse neuronal acetylcholine receptor subunit alpha4beta2 ex... 26298493
Neuronal acetylcholine receptor subunit alpha-4/beta-2 EC50 = 10000.0 nM 5.0 Agonist activity at mouse neuronal acetylcholine receptor subunit alpha4beta2 ex... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 32000.0 nM 4.5 Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expr... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 32359.37 nM 4.49 Agonist activity at rat neuronal acetylcholine receptor subunit alpha3beta4 expr... 26298493

Literature References

PubMed DOI Target Context # Activities
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha3/beta4 4
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta2 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta4 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor subunit alpha-4/beta-2 2

Data from ChEMBL 36 via Core Engine