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Compound Detail

CHEMBL2165445

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Cc1cc(OC[C@@H]2CCCN2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2165445
Phase Preclinical
Structure Type MOL
InChI Key TYKDRDFDSIJSPX-QMMMGPOBSA-N
8
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

182.2
MW (Da)
1.11
ALogP
4
HBA
1
HBD
47.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H14N2O2
MW 182.22
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.38

Activity Summary

Ki 9 meas. best 6.89
IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 6.89 6.89 129.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.89 6.89 129.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.21 5.795 616.0 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 5.99 5.99 1030.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 Ki 5.96 5.96 1100.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.24 5.24 5810.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.06 5.06 8780.0 1
Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2
CHEMBL2221346
 Ki 5.06 5.06 8780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 129.0 nM 6.89 Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux ... 22148173
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 129.0 nM 6.89 Displacement of [3H]epibatidine from rat alpha4beta2 nACHR 22148173
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 616.0 nM 6.21 Displacement of [3H]epibatidine from rat alpha2beta2 nACHR 22148173
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 1030.0 nM 5.99 Displacement of [3H]epibatidine from rat alpha3beta2 nACHR 22148173
Neuronal acetylcholine receptor; alpha3/beta4 IC50 = 1100.0 nM 5.96 Inhibition of human alpha4beta2 nACHR expressed in SH-EP1 cells by 86Rb+ efflux ... 22148173
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nACHR 22148173
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4140.0 nM 5.38 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR 22148173
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 5810.0 nM 5.24 Displacement of [3H]epibatidine from rat alpha2beta4 nACHR 22148173
Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2 Ki = 8780.0 nM 5.06 Inhibition of alpha3beta4alpha5beta2 nACHR in human SH-SY5Y cells by 86Rb+ efflu... 22148173
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8780.0 nM 5.06 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR 22148173

Literature References

PubMed DOI Target Context # Activities
22148173 10.1021/jm201301h Neuronal acetylcholine receptor; alpha3/beta4 6
22148173 10.1021/jm201301h Neuronal acetylcholine receptors; alpha-3/beta-4, alpha-5, beta-2 5
22148173 10.1021/jm201301h Unchecked 2
22148173 10.1021/jm201301h Neuronal acetylcholine receptor; alpha4/beta4 2
22148173 10.1021/jm201301h Acetylcholine receptor; alpha1/beta1/delta/gamma 1
22148173 10.1021/jm201301h Neuronal acetylcholine receptor subunit alpha-7 1
22148173 10.1021/jm201301h Neuronal acetylcholine receptor; alpha4/beta2 1
22148173 10.1021/jm201301h Neuronal acetylcholine receptor; alpha3/beta2 1
22148173 10.1021/jm201301h Neuronal acetylcholine receptor; alpha2/beta4 1

Data from ChEMBL 36 via Core Engine