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Compound Detail

CHEMBL449437

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[18F]c1ncccc1OC[C@@H]1CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL449437
Phase Preclinical
Structure Type MOL
InChI Key GVOOYVOZPRROMP-GBSHIBCGSA-N
Parent Compound CHEMBL308538
Active Moiety CHEMBL308538
6
Targets
6
Activities
1
Assay Types
3
PK Parameters
11
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
0.96
ALogP
3
HBA
1
HBD
34.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11FN2O
MW 181.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.38

Activity Summary

Ki 6 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.88 8.88 1.3 1
Neuronal acetylcholine receptor subunit alpha-2
CHEMBL2584
 Ki 8.84 8.84 1.4 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.52 8.52 3.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.74 6.74 181.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.73 6.73 188.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.43 5.43 3680.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.5 hr Macaca mulatta
t1/2 - - Papio anubis
t1/2 - - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.33 nM 8.88 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor subunit alpha-2 Ki = 1.44 nM 8.84 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3.02 nM 8.52 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 181.0 nM 6.74 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 188.0 nM 6.73 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 c... 18605717
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3680.0 nM 5.43 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 8
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 Rhesus monkey 1
18605717 10.1021/jm800323d Papio anubis 1
18605717 10.1021/jm800323d Homo sapiens 1

Data from ChEMBL 36 via Core Engine