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Compound Detail

CHEMBL3970672

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OCCc1cc(-c2cncc(N3CCCNCC3)c2)on1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970672
Phase Preclinical
Structure Type MOL
InChI Key VQUBBGRWUMHAJX-UHFFFAOYSA-N
8
Targets
11
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

288.4
MW (Da)
1.07
ALogP
6
HBA
2
HBD
74.4
PSA (Ų)
0.88
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O2
MW 288.35
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.43

Activity Summary

Ki 7 meas. best 9.1
EC50 2 meas. best 7.51
IC50 2 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.1 9.1 0.8 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.1 9.1 0.8 1
Unchecked
CHEMBL612545
 Ki 8.46 8.46 3.5 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.51 7.51 30.9 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.38 7.38 42.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.29 7.29 50.8 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.17 7.17 67.6 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.48 6.48 331.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.09 5.09 8098.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.8 nM 9.1 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.8 nM 9.1 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Unchecked Ki = 3.5 nM 8.46 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 30.9 nM 7.51 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells afte... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 30.9 nM 7.51 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells afte... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 42.0 nM 7.38 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 50.8 nM 7.29 Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assesse... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 51.29 nM 7.29 Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assesse... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 67.6 nM 7.17 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 331.0 nM 6.48 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 8098.0 nM 5.09 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillati... 27639361

Literature References

PubMed DOI Target Context # Activities
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor; alpha4/beta2 8
27639361 10.1016/j.ejmech.2016.09.016 Unchecked 4
27639361 10.1016/j.ejmech.2016.09.016 Acetylcholine receptor; alpha1/beta1/delta/gamma 2
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor; alpha2/beta2 1
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor; alpha2/beta4 1
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor; alpha3/beta2 1
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor; alpha3/beta4 1
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor; alpha4/beta4 1
27639361 10.1016/j.ejmech.2016.09.016 Molecular identity unknown 1
27639361 10.1016/j.ejmech.2016.09.016 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine