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Compound Detail

CHEMBL478029

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CN1C2CCC1C(c1cncc(-c3ccc(F)nc3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL478029
Phase Preclinical
Structure Type MOL
InChI Key PBFPUNUZLFYRGF-UHFFFAOYSA-N
7
Targets
8
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 -0.30

Activity Summary

Ki 8 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.96 10.96 0.0 1
Neuronal acetylcholine receptor subunit alpha-6
CHEMBL4747
 Ki 10.33 10.33 0.0 1
Unchecked
CHEMBL612545
 Ki 10.3 10.3 0.1 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 10.03 10.03 0.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.51 9.51 0.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 9.29 9.29 0.5 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.52 7.52 30.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.011 nM 10.96 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor subunit alpha-6 Ki = 0.047 nM 10.33 Displacement of [3H]epibatidine from rat alpha6beta2 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; alpha3/beta2 Ki = 0.093 nM 10.03 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.31 nM 9.51 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 0.51 nM 9.29 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 30.0 nM 7.52 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 c... 18605717

Literature References

PubMed DOI Target Context # Activities
18605717 10.1021/jm800323d Neuronal acetylcholine receptor subunit alpha-2 1
18605717 10.1021/jm800323d Neuronal acetylcholine receptor; alpha4/beta2 1
18605717 10.1021/jm800323d Unchecked 1
18605717 10.1021/jm800323d No relevant target 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