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Compound Detail

CHEMBL476140

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CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3cccnc3F)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL476140
Phase Preclinical
Structure Type MOL
InChI Key ASRVLPPSPFUIAG-FVQBIDKESA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
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 -0.24

Activity Summary

Ki 10 meas. best 10.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-6
CHEMBL4747
 Ki 10.68 10.68 0.0 1
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 10.47 10.47 0.0 1
Unchecked
CHEMBL612545
 Ki 10.3 9.41 0.1 3
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.24 10.24 0.1 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 9.18 9.18 0.7 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.17 9.17 0.7 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.15 9.15 0.7 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-6 Ki = 0.021 nM 10.68 Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor subunit alpha-2 Ki = 0.034 nM 10.47 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 0.05 nM 10.3 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.058 nM 10.24 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 0.16 nM 9.8 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 0.66 nM 9.18 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.68 nM 9.17 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.71 nM 9.15 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 7.35 nM 8.13 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 41.0 nM 7.39 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 18605717

Literature References

PubMed DOI Target Context # Activities
18605717 10.1021/jm800323d Unchecked 3
18605717 10.1021/jm800323d No relevant target 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha4/beta2 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 Neuronal acetylcholine receptor subunit alpha-6 1

Data from ChEMBL 36 via Core Engine