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Compound Detail

CHEMBL3616572

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CN(C)C(CCCCc1ccccc1)CCOc1nccn1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616572
Phase Preclinical
Structure Type MOL
InChI Key XKDTURNZGVJVOY-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

315.5
MW (Da)
3.53
ALogP
4
HBA
0
HBD
30.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29N3O
MW 315.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.64

Activity Summary

Ki 6 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.12 6.12 758.6 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.43 5.43 3700.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.08 5.08 8300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 760.0 nM 6.12 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 758.58 nM 6.12 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3700.0 nM 5.43 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3715.35 nM 5.43 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8300.0 nM 5.08 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8317.64 nM 5.08 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