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Compound Detail

CHEMBL2024093

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O=C(Nc1ccccc1)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2024093
Phase Preclinical
Structure Type MOL
InChI Key DQLLEORXWPVYGE-QSFXBCCZSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.56
ALogP
5
HBA
2
HBD
72.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O3
MW 367.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.18

Activity Summary

Ki 7 meas. best 9.22
EC50 1 meas. best 7.31
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.22 8.725 0.6 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.92 8.92 1.2 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.61 7.61 24.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.31 7.31 48.9 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.3 7.3 50.2 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.62 6.62 241.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.26 6.26 551.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.05 5.05 8850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.6 nM 9.22 Displacement of [3H] epibatidine from rat alpha4beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 1.2 nM 8.92 Displacement of [3H] epibatidine from rat alpha2beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5.9 nM 8.23 Displacement of [3H] epibatidine from rat alpha4beta2* nAChR in rat forebrain by... 22171543
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 24.4 nM 7.61 Displacement of [3H] epibatidine from rat alpha3beta2 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 48.9 nM 7.31 Agonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assessed a... 22171543
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 50.2 nM 7.3 Antagonist activity at human alpha4beta2 nAChR expressed in SH-EP1 cells assesse... 22171543
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 241.0 nM 6.62 Displacement of [3H] epibatidine from rat alpha2beta4 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 551.0 nM 6.26 Displacement of [3H] epibatidine from rat alpha4beta4 nAChR by beta scintillatio... 22171543
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8850.0 nM 5.05 Displacement of [3H] epibatidine from rat alpha3beta4 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

Data from ChEMBL 36 via Core Engine