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Compound Detail

CHEMBL58935

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Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58935
Phase Preclinical
Structure Type MOL
InChI Key VJEHPMOIYSUGSJ-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
3.50
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.84
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 C17H17FN2
MW 268.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.77

Activity Summary

Ki 16 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 9.62 9.61 0.2 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.62 9.516 0.2 5
Unchecked
CHEMBL612545
 Ki 9.62 9.61 0.2 3
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.19 9.19 0.6 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.45 8.45 3.5 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.78 7.78 16.6 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.58 7.58 26.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.02 6.02 947.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.24 nM 9.62 Inhibition of [3H]epibatidine binding at the alpha beta nicotinic AChR in male r... 11708907
Unchecked Ki = 0.24 nM 9.62 Inhibition of [3H]epibatidine binding at the alpha beta nicotinic AChR in male r... 11708907
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.24 nM 9.62 Inhibition of [3H]epibatidine binding to Nicotinic acetylcholine receptor alpha4... 15050621
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.24 nM 9.62 Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine recep... 15317468
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.24 nM 9.62 Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine recep... 15317468
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.24 nM 9.62 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.24 nM 9.62 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Unchecked Ki = 0.26 nM 9.59 Inhibition of [3H]epibatidine binding at the alpha beta nicotinic AChR in male r... 11708907
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.26 nM 9.59 Inhibition of alpha beta[3H]epibatidine binding to Nicotinic acetylcholine recep... 15317468
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.26 nM 9.59 Inhibition Assay: The Ki values for the inhibition of [3H]epibatidine binding at... -
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.643 nM 9.19 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.733 nM 9.13 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3.54 nM 8.45 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 16.6 nM 7.78 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-be... 16039849
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 26.0 nM 7.58 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha4-be... 16039849
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 947.0 nM 6.02 In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha3-be... 16039849

Literature References

PubMed DOI Target Context # Activities
11708907 10.1021/jm015561v Mus musculus 18
15317468 10.1021/jm040078g Mus musculus 18
15050621 10.1016/j.bmcl.2004.02.007 Mus musculus 4
11708907 10.1021/jm015561v Unchecked 3
15317468 10.1021/jm040078g Neuronal acetylcholine receptor; alpha4/beta2 3
15317468 10.1021/jm040078g Neuronal acetylcholine receptor subunit alpha-7 3
16039849 10.1016/j.bmcl.2005.06.039 Neuronal acetylcholine receptor; alpha3/beta4 2
15050621 10.1016/j.bmcl.2004.02.007 Neuronal acetylcholine receptor; alpha4/beta2 1
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