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Compound Detail

CHEMBL478447

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CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccc(F)n3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478447
Phase Preclinical
Structure Type MOL
InChI Key JGOKWXDQJRLPLM-IIAWOOMASA-N
9
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
3.23
ALogP
3
HBA
0
HBD
29.0
PSA (Ų)
0.79
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 C17H18FN3
MW 283.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.41

Activity Summary

Ki 9 meas. best 9.59
Kd 1 meas. best 9.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.59 9.59 0.3 1
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 9.59 9.59 0.3 1
Unchecked
CHEMBL612545
 Ki 9.51 8.92 0.3 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Kd 9.27 9.27 0.5 1
Neuronal acetylcholine receptor subunit alpha-6
CHEMBL4747
 Ki 9.02 9.02 0.9 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.4 8.4 4.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.21 8.21 6.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.11 8.11 7.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.26 nM 9.59 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor subunit alpha-2 Ki = 0.26 nM 9.59 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 0.31 nM 9.51 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha4/beta2 Kd = 0.54 nM 9.27 Binding affinity to human alpha4beta2 nAChR expressed in human SHEP1 cells 18605717
Neuronal acetylcholine receptor subunit alpha-6 Ki = 0.95 nM 9.02 Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 4.0 nM 8.4 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 4.67 nM 8.33 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 6.2 nM 8.21 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 7.8 nM 8.11 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 310.0 nM 6.51 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 18605717

Literature References

PubMed DOI Target Context # Activities
18605717 10.1021/jm800323d Mus musculus 4
18605717 10.1021/jm800323d Unchecked 3
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha4/beta2 3
18605717 10.1021/jm800323d Neuronal acetylcholine receptor subunit alpha-6 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor subunit alpha-2 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha2/beta4 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha3/beta2 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha3/beta4 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha4/beta4 1
18605717 10.1021/jm800323d No relevant target 1

Data from ChEMBL 36 via Core Engine