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Compound Detail

CHEMBL382533

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Cc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL382533
Phase Preclinical
Structure Type MOL
InChI Key JEHDSYJSUQUUTL-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
3.80
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19FN2
MW 282.36
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.46

Activity Summary

Ki 6 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.05 9.05 0.9 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.03 8.03 9.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.5 7.5 31.3 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.43 7.43 36.7 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.898 nM 9.05 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 1.11 nM 8.96 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 9.27 nM 8.03 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 31.3 nM 7.5 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 36.7 nM 7.43 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2400.0 nM 5.62 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849

Literature References

PubMed DOI Target Context # Activities
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta4 2
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha4/beta2 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha4/beta4 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha2/beta2 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha2/beta4 1
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta2 1

Data from ChEMBL 36 via Core Engine