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Compound Detail

CHEMBL379303

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Cc1cc2n(c(=O)c1)CC1CNCC2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379303
Phase Preclinical
Structure Type MOL
InChI Key BMELFMSHGRMUAH-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

204.3
MW (Da)
0.86
ALogP
3
HBA
1
HBD
34.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N2O
MW 204.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.08

Activity Summary

Ki 8 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.72 8.21 1.9 2
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.12 8.12 7.5 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.42 7.42 38.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.75 6.75 180.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.27 6.27 540.0 1
Unchecked
CHEMBL612545
 Ki 5.45 5.45 3526.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.9 nM 8.72 Displacement of [3H]epibatidine from rat alpha-4-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 7.5 nM 8.12 Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 20.0 nM 7.7 Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nACHR 16640326
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 38.0 nM 7.42 Displacement of [3H]epibatidine from rat alpha-4-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 180.0 nM 6.75 Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human... 16640326
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 540.0 nM 6.27 Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human... 16640326
Unchecked Ki = 3526.0 nM 5.45 Selectivity for rat alpha-4-beta-2 nACHR over alpha3beta4 nACHR expressed in hum... 16640326
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 6700.0 nM 5.17 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