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Compound Detail

CHEMBL3926480

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COCC[C@H]1C[C@@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926480
Phase Preclinical
Structure Type MOL
InChI Key NRUGCGUIOWHUGI-MZGVZZPPSA-N
7
Targets
8
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

273.4
MW (Da)
1.77
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.89
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H23N3O
MW 273.38
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.23

Activity Summary

Ki 6 meas. best 8.51
EC50 1 meas. best 6.9
IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.51 8.51 3.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 8.21 8.21 6.2 1
Unchecked
CHEMBL612545
 Ki 7.79 7.79 16.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.9 6.9 125.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.85 6.85 141.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 6.77 6.77 169.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.87 5.87 1340.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 5.32 5.32 4811.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 3.1 nM 8.51 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 6.2 nM 8.21 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Unchecked Ki = 16.1 nM 7.79 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 125.0 nM 6.9 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells afte... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 141.0 nM 6.85 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 169.0 nM 6.77 Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assesse... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1340.0 nM 5.87 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 4811.0 nM 5.32 Displacement of [3H]epibatidine from rat alpha2beta4 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 6
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; alpha4/beta4 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 subunit alpha-7 1

Data from ChEMBL 36 via Core Engine