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Compound Detail

CHEMBL3616560

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CN(C)C(=O)OCCC(CCCCc1ccccc1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616560
Phase Preclinical
Structure Type MOL
InChI Key NMEPPBFOUHRVDE-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.42
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H30N2O2
MW 306.45
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.28

Activity Summary

Ki 6 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.96 5.96 1096.5 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.36 5.36 4365.2 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.97 4.965 10715.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1100.0 nM 5.96 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1096.48 nM 5.96 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4400.0 nM 5.36 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4365.16 nM 5.36 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10715.19 nM 4.97 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 11000.0 nM 4.96 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559

Literature References

PubMed DOI Target Context # Activities
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha3/beta4 3
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta2 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta4 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor subunit alpha-4/beta-2 1

Data from ChEMBL 36 via Core Engine