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Compound Detail

CHEMBL2164667

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NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164667
Phase Preclinical
Structure Type MOL
InChI Key QGEMISSKSNIODJ-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.59
ALogP
3
HBA
2
HBD
68.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18FN3O
MW 311.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.45

Activity Summary

Ki 4 meas. best 9.92
IC50 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.92 9.92 0.1 1
Unchecked
CHEMBL612545
 Ki 9.92 9.92 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 5.82 5.82 1500.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.73 5.73 1870.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.46 4.46 35000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 IC50 4.46 4.46 35000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.12 nM 9.92 Displacement of [3H]epibatidine from rat cerebral cortex alpha4beta2* nAChR incu... 22742586
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.12 nM 9.92 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1500.0 nM 5.82 Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes... 22742586
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1870.0 nM 5.73 Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM inc... 22742586
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1870.0 nM 5.73 Inhibition Assay: Compounds (10 mM) were also evaluated for inhibition of bindin... -
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 35000.0 nM 4.46 Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes asse... 22742586
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 35000.0 nM 4.46 Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes... 22742586

Literature References

PubMed DOI Target Context # Activities
22742586 10.1021/jm300575y Mus musculus 6
22742586 10.1021/jm300575y Unchecked 4
22742586 10.1021/jm300575y Neuronal acetylcholine receptor subunit alpha-7 4
22742586 10.1021/jm300575y Neuronal acetylcholine receptor; alpha3/beta4 3
22742586 10.1021/jm300575y Neuronal acetylcholine receptor; alpha4/beta2 3

Data from ChEMBL 36 via Core Engine