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

CHEMBL1090909

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
c1ccc(CCCN2CCN(c3cccnc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090909
Phase Preclinical
Structure Type MOL
InChI Key SENQJQAENBTXOV-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
2.84
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.84
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 C18H23N3
MW 281.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.50

Activity Summary

Ki 8 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.67 7.67 21.2 1
Unchecked
CHEMBL612545
 Ki 6.96 6.96 110.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.31 6.305 490.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.46 5.46 3467.4 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.7 4.7 19952.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 21.2 nM 7.67 Displacement of [3H](+)-pentazocine from rat brain membrane sigma 1receptor afte... 20338757
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]di-O-tolylguanidine from rat brain membrane sigma 2 receptor... 20338757
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 490.0 nM 6.31 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 501.19 nM 6.3 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3500.0 nM 5.46 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3467.37 nM 5.46 Displacement of [3H]epibatidine from rat alpha4beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 20000.0 nM 4.7 Displacement of [3H]epibatidine from rat alpha3beta4 nACHR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 19952.62 nM 4.7 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
20338757 10.1016/j.bmcl.2010.02.087 Unchecked 2
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
20338757 10.1016/j.bmcl.2010.02.087 Sigma non-opioid intracellular receptor 1 1
26301559 10.1016/j.ejmech.2015.07.024 Unchecked 1
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor subunit alpha-4/beta-2 1

Data from ChEMBL 36 via Core Engine