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Compound Detail

CHEMBL3622600

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CN1CCN(C(=O)N(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622600
Phase Preclinical
Structure Type MOL
InChI Key OUVVCIBIGUCHRM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

171.2
MW (Da)
-0.08
ALogP
2
HBA
0
HBD
26.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H17N3O
MW 171.24
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -1.62

Activity Summary

Ki 6 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 4.52 4.51 30000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.3 4.3 50000.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 30000.0 nM 4.52 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 31622.78 nM 4.5 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 50000.0 nM 4.3 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 50118.72 nM 4.3 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 50000.0 nM 4.3 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 50118.72 nM 4.3 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493

Literature References

PubMed DOI Target Context # Activities
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; alpha3/beta4 2

Data from ChEMBL 36 via Core Engine