Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3889475

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COCC[C@H]1C[C@@H]1c1cncc(N2CCCN(C)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3889475
Phase Preclinical
Structure Type MOL
InChI Key PGQPCQRMIKUJAS-YOEHRIQHSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

289.4
MW (Da)
2.36
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.83
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 C17H27N3O
MW 289.42
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.51

Activity Summary

Ki 5 meas. best 7.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 7.74 7.74 18.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.59 7.59 25.4 1
Unchecked
CHEMBL612545
 Ki 7.47 7.47 33.8 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 6.17 6.17 681.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.32 5.32 4806.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 18.1 nM 7.74 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 25.4 nM 7.59 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Unchecked Ki = 33.8 nM 7.47 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 681.0 nM 6.17 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 4806.0 nM 5.32 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 5
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