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

CHEMBL3616574

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
C(=C/N1CCCN(c2cccnc2)CC1)\c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3616574
Phase Preclinical
Structure Type MOL
InChI Key FNGPCWYJKWVJJO-UKTHLTGXSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.26
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N3
MW 279.39
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.18

Activity Summary

Ki 6 meas. best 7.0
IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.0 7.0 99.0 2
Neuronal acetylcholine receptor subunit alpha-4/beta-2
CHEMBL3883314
 IC50 5.96 5.96 1096.5 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.8 5.795 1600.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.54 5.535 2900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 99.0 nM 7.0 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 100.0 nM 7.0 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor subunit alpha-4/beta-2 IC50 = 1100.0 nM 5.96 Antagonist activity at recombinant mouse alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor subunit alpha-4/beta-2 IC50 = 1096.48 nM 5.96 Antagonist activity at recombinant mouse alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1600.0 nM 5.8 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1621.81 nM 5.79 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2900.0 nM 5.54 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2951.21 nM 5.53 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559

Literature References

PubMed DOI Target Context # Activities
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha3/beta4 3
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta2 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta4 2
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor subunit alpha-4/beta-2 2
26301559 10.1016/j.ejmech.2015.07.024 Unchecked 1

Data from ChEMBL 36 via Core Engine