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Compound Detail

CHEMBL3948977

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COCC[C@H]1C[C@@H]1c1cncc(N2CCCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3948977
Phase Preclinical
Structure Type MOL
InChI Key FTYHMMVUGBYQCJ-BBRMVZONSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
2.02
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 C16H25N3O
MW 275.40
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.23

Activity Summary

Ki 6 meas. best 9.52
EC50 2 meas. best 7.8
IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.52 9.52 0.3 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 Ki 8.57 8.57 2.7 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 7.8 7.8 15.8 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 7.8 7.8 15.8 2
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 7.77 7.77 17.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.82 6.82 151.0 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 6.34 6.34 460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.3 nM 9.52 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.7 nM 9.15 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Unchecked Ki = 2.7 nM 8.57 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 15.9 nM 7.8 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells afte... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 15.85 nM 7.8 Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells afte... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 16.0 nM 7.8 Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assesse... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 15.85 nM 7.8 Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assesse... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 17.0 nM 7.77 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 151.0 nM 6.82 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 460.0 nM 6.34 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 8
27639361 10.1016/j.ejmech.2016.09.016 Unchecked 5
27639361 10.1016/j.ejmech.2016.09.016 Molecular identity unknown 2
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 Neuronal acetylcholine receptor subunit alpha-7 1

Data from ChEMBL 36 via Core Engine