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Compound Detail

CHEMBL3899499

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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 CHEMBL3899499
Phase Preclinical
Structure Type MOL
InChI Key NRUGCGUIOWHUGI-SHPPOPEUSA-N
5
Targets
5
Activities
1
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 5 meas. best 7.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.45 7.45 35.6 1
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.37 7.37 43.1 1
Unchecked
CHEMBL612545
 Ki 6.57 6.57 269.0 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.21 6.21 617.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.07 5.07 8451.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 35.6 nM 7.45 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 43.1 nM 7.37 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Unchecked Ki = 269.0 nM 6.57 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 617.0 nM 6.21 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 8451.0 nM 5.07 Displacement of [3H]epibatidine from rat alpha4beta4 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; 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; alpha2/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