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Compound Detail

CHEMBL466400

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

Basic Information

ChEMBL ID CHEMBL466400
Phase Preclinical
Structure Type MOL
InChI Key VEDPMPOSMIIBBR-UHFFFAOYSA-N
4
Targets
21
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
0.68
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.68
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 C8H18N2O2
MW 174.24
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness -0.36

Activity Summary

Ki 19 meas. best 7.9
EC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.9 7.8933 12.6 6
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.89 7.89 13.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.6 5.4867 2511.9 6
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.0 4.9967 10000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.59 nM 7.9 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.59 nM 7.9 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 13.0 nM 7.89 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 13.0 nM 7.89 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 13.0 nM 7.89 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12.88 nM 7.89 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 13.0 nM 7.89 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2511.89 nM 5.6 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2600.0 nM 5.58 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2600.0 nM 5.58 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2630.27 nM 5.58 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2600.0 nM 5.58 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10471.29 nM 4.98 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559

Literature References

PubMed DOI Target Context # Activities
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha3/beta4 3
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha3/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor subunit alpha-7 2
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; alpha3/beta4 2
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
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha4/beta2 1
19027295 10.1016/j.bmcl.2008.11.011 Unchecked 1

Data from ChEMBL 36 via Core Engine