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Compound Detail

CHEMBL514372

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CN1[C@@H]2CC[C@@H]1[C@@H](c1cncc(-c3ccnc(F)c3)c1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL514372
Phase Preclinical
Structure Type MOL
InChI Key QPAMZHIOZFVTFI-BZUAXINKSA-N
8
Targets
9
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 -0.29

Activity Summary

Ki 9 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 10.82 10.82 0.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.72 10.72 0.0 1
Neuronal acetylcholine receptor subunit alpha-6
CHEMBL4747
 Ki 10.51 10.51 0.0 1
Unchecked
CHEMBL612545
 Ki 9.96 9.425 0.1 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 9.89 9.89 0.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 9.24 9.24 0.6 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 9.08 9.08 0.8 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.41 7.41 39.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-2 Ki = 0.015 nM 10.82 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.019 nM 10.72 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor subunit alpha-6 Ki = 0.031 nM 10.51 Displacement of [3H]epibatidine from rat alpha6beta2 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 0.11 nM 9.96 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 0.13 nM 9.89 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 0.58 nM 9.24 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 0.84 nM 9.08 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 18605717
Unchecked Ki = 1.29 nM 8.89 Displacement of [3H]epibatidine from nAChR in rat cerebral cortex membrane 18605717
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 39.0 nM 7.41 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