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Compound Detail

CHEMBL280963

DL-ANABASINE
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c1cncc(C2CCCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280963
Name DL-ANABASINE
Phase Preclinical
Structure Type MOL
InChI Key MTXSIJUGVMTTMU-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
11
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

Ki 4 meas. best 7.04
IC50 3 meas. best 5.7
Kd 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.04 7.04 92.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 6.35 6.35 450.0 1
Unchecked
CHEMBL612545
 IC50 5.7 5.5 1980.0 2
Neuronal acetylcholine receptor
CHEMBL2094110
 Kd 5.58 5.58 2600.0 1
Nicotinic acetylcholine receptor alpha 5 subunit
CHEMBL2366408
 Ki 5.43 5.43 3710.0 1
Unchecked
CHEMBL612545
 Ki 5.41 5.41 3910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 92.0 nM 7.04 Binding affinity at heteropentameric Nicotinic acetylcholine receptor alpha4-bet... 10447950
Neuronal acetylcholine receptor subunit alpha-7 Ki = 450.0 nM 6.35 Binding affinity at homopentameric Nicotinic acetylcholine receptor alpha-7 subt... 10447950
Unchecked IC50 = 1980.0 nM 5.7 Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head homog... -
Neuronal acetylcholine receptor Kd = 2600.0 nM 5.58 Compound was evaluated for ability to enhance the binding of (+/-)-[3H]nicotine ... 4032427
Nicotinic acetylcholine receptor alpha 5 subunit Ki = 3710.0 nM 5.43 Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly)... -
Unchecked Ki = 3910.0 nM 5.41 Displacement of [3H]alpha-bungarotoxin from nAChR in honeybee head membrane afte... -
Unchecked IC50 = 4990.0 nM 5.3 Displacement of [3H]PCP from nAChR in Apis mellifera (honeybee0 head homogenates -

Literature References

PubMed DOI Target Context # Activities
4032427 10.1021/jm00147a021 Neuronal acetylcholine receptor 3
- 10.1584/jpestics.20.57 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
10447950 10.1021/jm990093z Neuronal acetylcholine receptor; alpha4/beta2 1
10447950 10.1021/jm990093z Neuronal acetylcholine receptor subunit alpha-7 1
- 10.1584/jpestics.17.4_231 Unchecked 1
- 10.1584/jpestics.17.4_231 Nicotinic acetylcholine receptor alpha 5 subunit 1
- 10.1584/jpestics.17.4_231 Acetylcholinesterase 1
- 10.1584/jpestics.17.4_231 Musca domestica 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine