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Compound Detail

CHEMBL205644

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C=Cc1ccc2n(c1=O)CC1CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205644
Phase Preclinical
Structure Type MOL
InChI Key VHMDFCVLQUZHMQ-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

216.3
MW (Da)
1.20
ALogP
3
HBA
1
HBD
34.0
PSA (Ų)
0.77
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 C13H16N2O
MW 216.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.15

Activity Summary

Ki 8 meas. best 9.15
EC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.15 9.15 0.7 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.14 8.71 0.7 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.64 8.64 2.3 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 8.05 8.05 9.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.55 7.55 28.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.02 7.02 95.0 1
Unchecked
CHEMBL612545
 Ki 6.89 6.89 130.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 5.89 5.89 1300.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.7 nM 9.15 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.73 nM 9.14 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2.3 nM 8.64 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 5.2 nM 8.28 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 9.0 nM 8.05 Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 28.0 nM 7.55 Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 95.0 nM 7.02 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in human HE... 16640326
Unchecked Ki = 130.0 nM 6.89 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1300.0 nM 5.89 Agonist activity at rat alpha-4-beta-2 nACHR by rubidium efflux assay 16640326
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 30000.0 nM 4.52 Agonist activity at rat alpha3beta4 nACHR expressed in human HEK293 cells by rub... 16640326

Literature References

PubMed DOI Target Context # Activities
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha4/beta2 4
16640326 10.1021/jm051196m Neuronal acetylcholine receptor; alpha3/beta4 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; alpha4/beta4 1
16640326 10.1021/jm051196m Unchecked 1

Data from ChEMBL 36 via Core Engine