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Compound Detail

CHEMBL208438

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O=c1cc(CO)cc2n1CC1CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208438
Phase Preclinical
Structure Type MOL
InChI Key XEGIBXIZNONLNZ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
0.05
ALogP
4
HBA
2
HBD
54.3
PSA (Ų)
0.70
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 C12H16N2O2
MW 220.27
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.23

Activity Summary

Ki 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.96 7.69 11.0 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.5 7.5 32.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.17 7.17 68.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.52 6.52 300.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.33 6.33 467.0 1
Unchecked
CHEMBL612545
 Ki 6.04 6.04 909.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 11.0 nM 7.96 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 32.0 nM 7.5 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 38.0 nM 7.42 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 68.0 nM 7.17 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 300.0 nM 6.52 Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 467.0 nM 6.33 Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human... 16640326
Unchecked Ki = 909.0 nM 6.04 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 10000.0 nM 5.0 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 3
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