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Compound Detail

CHEMBL208066

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Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208066
Phase Preclinical
Structure Type MOL
InChI Key GDOJWRLPIHNADV-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

286.4
MW (Da)
2.59
ALogP
4
HBA
1
HBD
34.0
PSA (Ų)
0.87
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 C16H18N2OS
MW 286.40
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.76

Activity Summary

Ki 8 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.23 7.23 59.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.41 6.165 390.0 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 6.3 6.3 500.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.23 6.23 590.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.77 5.77 1700.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.22 5.22 6000.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 59.0 nM 7.23 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 390.0 nM 6.41 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 500.0 nM 6.3 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 590.0 nM 6.23 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1200.0 nM 5.92 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 1700.0 nM 5.77 Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 6000.0 nM 5.22 Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 23000.0 nM 4.64 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HE... 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