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Compound Detail

CHEMBL372638

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N#Cc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372638
Phase Preclinical
Structure Type MOL
InChI Key HMZQULPVMKITSP-UHFFFAOYSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

293.4
MW (Da)
3.37
ALogP
3
HBA
1
HBD
48.7
PSA (Ų)
0.86
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 C18H16FN3
MW 293.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.29

Activity Summary

Ki 8 meas. best 10.41
IC50 3 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.41 10.41 0.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 10.18 10.18 0.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.72 9.72 0.2 1
Unchecked
CHEMBL612545
 Ki 9.72 9.72 0.2 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.46 9.46 0.4 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.44 8.44 3.7 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.44 8.44 3.6 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.54 6.54 289.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 IC50 5.16 5.16 7000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 4.96 4.96 11000.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.039 nM 10.41 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.066 nM 10.18 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Unchecked Ki = 0.19 nM 9.72 Displacement of [3H]epibatidine from rat cerebral cortex alpha4beta2* nAChR incu... 22742586
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.19 nM 9.72 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.351 nM 9.46 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3.6 nM 8.44 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 3.67 nM 8.44 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 289.0 nM 6.54 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 7000.0 nM 5.16 Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes... 22742586
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 11000.0 nM 4.96 Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes... 22742586
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 98000.0 nM 4.01 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
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