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Compound Detail

CHEMBL552408

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CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccnc(F)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL552408
Phase Preclinical
Structure Type MOL
InChI Key XEVHKKSDQCKXQE-LBPRGKRZSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

321.8
MW (Da)
3.41
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.81
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 C16H17ClFN3O
MW 321.78
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

Ki 6 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 10.3 10.3 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.21 10.21 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.15 9.15 0.7 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.8 7.8 16.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.57 7.57 27.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-2 Ki = 0.05 nM 10.3 Displacement of [3H]epibatidine from rat alpha2beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.062 nM 10.21 Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.71 nM 9.15 Displacement of [3H]epibatidine from rat alpha3beta2 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 16.0 nM 7.8 Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 27.0 nM 7.57 Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expresse... 19481945
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 590.0 nM 6.23 Displacement of [3H]epibatidine from rat alpha3beta4 nicotinic receptor expresse... 19481945

Literature References

PubMed DOI Target Context # Activities
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha4/beta2 2
19481945 10.1016/j.bmc.2009.05.021 No relevant target 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor subunit alpha-2 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha2/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha3/beta2 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha3/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Neuronal acetylcholine receptor; alpha4/beta4 1
19481945 10.1016/j.bmc.2009.05.021 Unchecked 1

Data from ChEMBL 36 via Core Engine