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

CHEMBL3093669

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
O=c1c(-c2cccnc2)ccc2n1C[C@@H]1CNC[C@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3093669
Phase Preclinical
Structure Type MOL
InChI Key GOYASQWDLRLAPK-WCQYABFASA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
1.62
ALogP
4
HBA
1
HBD
46.9
PSA (Ų)
0.85
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N3O
MW 267.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.58

Activity Summary

Ki 6 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.04 9.04 0.9 2
Unchecked
CHEMBL612545
 Ki 6.92 6.92 119.0 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 5.96 5.96 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.91 nM 9.04 Displacement of [3H]epibatidine from Sprague-Dawley rat brain alpha4beta2 nAChR ... 24145137
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.91 nM 9.04 Displacement of [3H]-epibatidine from rat forebrain alpha4beta2 nAChR 24156938
Unchecked Ki = 119.0 nM 6.92 Displacement of [3H]epibatidine from calf adrenal alpha3beta4 nAChR after 90 min... 24145137
Unchecked Ki = 119.0 nM 6.92 Binding affinity to pig adrenal alpha3beta4 nAChR by radioligand displacement as... 24156938
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1100.0 nM 5.96 Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7 nACh... 24145137
Neuronal acetylcholine receptor subunit alpha-7 Ki = 1100.0 nM 5.96 Displacement of [3H]methyllycaconitine from rat forebrain alpha7 nAChR 24156938

Literature References

PubMed DOI Target Context # Activities
24145137 10.1016/j.bmc.2013.09.060 Unchecked 2
24156938 10.1016/j.bmc.2013.09.059 Unchecked 2
24145137 10.1016/j.bmc.2013.09.060 Neuronal acetylcholine receptor subunit alpha-7 1
24145137 10.1016/j.bmc.2013.09.060 Neuronal acetylcholine receptor; alpha4/beta2 1
24156938 10.1016/j.bmc.2013.09.059 Neuronal acetylcholine receptor subunit alpha-7 1
24156938 10.1016/j.bmc.2013.09.059 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine