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Compound Detail

CHEMBL2164664

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

Basic Information

ChEMBL ID CHEMBL2164664
Phase Preclinical
Structure Type MOL
InChI Key UYWOLUOTIQZQMZ-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.90
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.87
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 C18H19FN2O2S
MW 346.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.20

Activity Summary

Ki 4 meas. best 10.1
IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 10.1 9.9867 0.1 3
Unchecked
CHEMBL612545
 Ki 9.77 9.77 0.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 5.55 5.55 2800.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 4.96 4.96 11000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.08 nM 10.1 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.082 nM 10.09 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Unchecked Ki = 0.17 nM 9.77 Displacement of [3H]epibatidine from rat cerebral cortex alpha4beta2* nAChR incu... 22742586
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.17 nM 9.77 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 2800.0 nM 5.55 Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes... 22742586
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 11000.0 nM 4.96 Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes... 22742586
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 19000.0 nM 4.72 Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes asse... 22742586

Literature References

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