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Compound Detail

CHEMBL503940

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

Basic Information

ChEMBL ID CHEMBL503940
Phase Preclinical
Structure Type MOL
InChI Key KKCIBJWYLJAXIA-FNORWQNLSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

170.3
MW (Da)
0.63
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.63
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 C9H18N2O
MW 170.26
Aromatic Rings 0
Heavy Atoms 12
NP-Likeness 0.12

Activity Summary

Ki 6 meas. best 5.34
EC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.34 5.32 4600.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.2 5.19 6309.6 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.62 4.61 24000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4600.0 nM 5.34 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 5011.87 nM 5.3 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6309.57 nM 5.2 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6600.0 nM 5.18 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 24000.0 nM 4.62 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 25118.86 nM 4.6 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295

Literature References

PubMed DOI Target Context # Activities
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha3/beta4 5
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha4/beta2 2
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha4/beta4 2
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor subunit alpha-7 2

Data from ChEMBL 36 via Core Engine