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Compound Detail

CHEMBL300837

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O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL300837
Phase Preclinical
Structure Type MOL
InChI Key GBKRMFYJUBHTAK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
1.91
ALogP
5
HBA
1
HBD
68.3
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 C12H13F3N2O3S
MW 322.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.44

Activity Summary

Ki 2 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.07 8.07 8.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 8.5 nM 8.07 Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor al... 11405659
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 8.5 nM 8.07 Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-be... 15050621

Literature References

PubMed DOI Target Context # Activities
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 2
11405659 10.1021/jm0100178 Neuronal acetylcholine receptor; alpha4/beta2 1
11405659 10.1021/jm0100178 Unchecked 1
11405659 10.1021/jm0100178 Mus musculus 1
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha2/beta4 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta2 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha3/beta4 1
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta4 1

Data from ChEMBL 36 via Core Engine