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Compound Detail

CHEMBL378809

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CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378809
Phase Preclinical
Structure Type MOL
InChI Key RYTIXJNTYSZOIC-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.56
ALogP
3
HBA
1
HBD
34.0
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O
MW 322.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.15

Activity Summary

Ki 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.77 7.77 17.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 5.1 5.1 8000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 5.09 4.885 8200.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 4.89 4.89 13000.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 4.55 4.55 28000.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 4.44 4.44 36000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 17.0 nM 7.77 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 8000.0 nM 5.1 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 8200.0 nM 5.09 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 13000.0 nM 4.89 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 21000.0 nM 4.68 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 28000.0 nM 4.55 Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 36000.0 nM 4.44 Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human... 16640326

Literature References

PubMed DOI Target Context # Activities
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha4/beta2 2
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha2/beta2 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha2/beta4 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha3/beta2 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha3/beta4 1
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha4/beta4 1
16640326 10.1021/jm051196m Unchecked 1

Data from ChEMBL 36 via Core Engine