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Compound Detail

CHEMBL1526229

ANABASINE
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c1cncc([C@@H]2CCCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1526229
Name ANABASINE
Phase Preclinical
Structure Type MOL
InChI Key MTXSIJUGVMTTMU-JTQLQIEISA-N
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

162.2
MW (Da)
1.90
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H14N2
MW 162.24
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.09

Activity Summary

IC50 6 meas. best 6.54
EC50 2 meas. best 5.9
Ki 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.54 6.12 285.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 6.41 6.41 390.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 EC50 5.9 5.9 1260.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 EC50 4.75 4.75 18000.0 1
Cytochrome P450 2A6
CHEMBL5282
 IC50 4.49 4.49 32400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 285.0 nM 6.54 Displacement of [3H]nicotine from nAChR in Sprague-Dawley Rattus norvegicus (rat... -
Neuronal acetylcholine receptor subunit alpha-7 Ki = 390.0 nM 6.41 Displacement of 125I-alpha-bungarotoxin from rat brain alpha7 nAChR by radioliga... 33120080
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1100.0 nM 5.96 Displacement of 3H-cytisine from rat brain alpha4beta2 nAChR by radioligand bind... 33120080
Unchecked EC50 = 1260.0 nM 5.9 functional assay: Nematode eggs are isolated from fresh feces by centrifugation ... -
Unchecked IC50 = 1980.0 nM 5.7 Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head -
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 18000.0 nM 4.75 Agonist activity at rat brain alpha7 nAChR 33120080
Cytochrome P450 2A6 IC50 = 32400.0 nM 4.49 Inhibition Assay: The inhibition of human CYP2A6-mediated 7-hydroxy coumarin for... -
Cytochrome P450 2A6 IC50 = 32400.0 nM 4.49 Inhibition of human CYP2A6 expressed in insect cell microsomes assessed as reduc... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.17.4_231 No relevant target 2
- 10.1584/jpestics.20.33 Unchecked 2
- 10.1584/jpestics.20.49 Acetylcholine receptor subunit alpha 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
33120080 10.1016/j.bmc.2020.115820 Neuronal acetylcholine receptor; alpha4/beta2 2
33120080 10.1016/j.bmc.2020.115820 Neuronal acetylcholine receptor subunit alpha-7 2
- 10.1584/jpestics.20.33 Acetylcholine receptor subunit alpha 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
33120080 10.1016/j.bmc.2020.115820 ADMET 1

Data from ChEMBL 36 via Core Engine