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Compound Detail

CHEMBL2024092

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O=C(OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024092
Phase Preclinical
Structure Type MOL
InChI Key CSIAFHYCIBJKSC-ZVZYQTTQSA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
2.55
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O3
MW 345.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.09

Activity Summary

Ki 6 meas. best 9.1
EC50 1 meas. best 7.35
IC50 1 meas. best 7.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.1 8.75 0.8 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.82 8.82 1.5 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.67 7.67 21.5 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.35 7.35 44.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.31 7.31 48.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.79 6.79 162.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.63 5.63 2330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.8 nM 9.1 Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 1.5 nM 8.82 Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 4.0 nM 8.4 Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by... 22171543
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 21.5 nM 7.67 Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 44.4 nM 7.35 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed a... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 48.5 nM 7.31 Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assesse... 22171543
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 162.0 nM 6.79 Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 2330.0 nM 5.63 Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillatio... 22171543

Literature References

PubMed DOI Target Context # Activities
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha4/beta2 7
22171543 10.1021/jm201157c Acetylcholine receptor; alpha1/beta1/delta/gamma 2
22171543 10.1021/jm201157c Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2 2
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha2/beta2 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha2/beta4 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha3/beta2 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha3/beta4 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor; alpha4/beta4 1
22171543 10.1021/jm201157c Unchecked 1
22171543 10.1021/jm201157c Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine