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Compound Detail

CHEMBL239961

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Clc1ccc(N2C[C@H]3CN[C@H]3C2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL239961
Phase Preclinical
Structure Type MOL
InChI Key ZUQWAAYYWZDXPL-APPZFPTMSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

209.7
MW (Da)
1.14
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H12ClN3
MW 209.68
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.78

Activity Summary

EC50 4 meas. best 7.61
Ki 2 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.77 9.735 0.2 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.61 7.565 24.6 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 7.46 6.93 34.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.1698 nM 9.77 Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... 17929796
Unchecked Ki = 0.2 nM 9.7 Displacement of [3H]cytisine from neuronal nicotinic acetylcholine receptor in r... 17929796
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 24.55 nM 7.61 Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... 17929796
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 30.0 nM 7.52 Agonist activity at recombinant human alpha-4-beta-2 nAChR expressed in HEK293 c... 17929796
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 34.67 nM 7.46 Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... 17929796
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 400.0 nM 6.4 Agonist activity at recombinant human alpha-3-beta-4 nAChR expressed in HEK293 c... 17929796

Literature References

PubMed DOI Target Context # Activities
17929796 10.1021/jm070755h Neuronal acetylcholine receptor; alpha4/beta2 3
17929796 10.1021/jm070755h Neuronal acetylcholine receptor; alpha3/beta4 3
17929796 10.1021/jm070755h Unchecked 2

Data from ChEMBL 36 via Core Engine