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Compound Detail

CHEMBL205330

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COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205330
Phase Preclinical
Structure Type MOL
InChI Key ASHKGQSWULXZOV-SHVIVCPWSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
0.27
ALogP
5
HBA
1
HBD
60.3
PSA (Ų)
0.72
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 C13H16N2O3
MW 248.28
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.07

Activity Summary

Ki 8 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.89 7.89 13.0 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 4.77 4.77 17000.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 4.62 4.47 24000.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 4.48 4.48 33000.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 13.0 nM 7.89 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 17000.0 nM 4.77 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 24000.0 nM 4.62 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 33000.0 nM 4.48 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 48000.0 nM 4.32 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 75000.0 nM 4.12 Displacement of [3H]epibatidine from rat alpha-2-beta-4 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