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

CHEMBL71085

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
c1cncc(N2CCCNCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71085
Phase Preclinical
Structure Type MOL
InChI Key JBOVXXZNZSULJJ-UHFFFAOYSA-N
9
Targets
13
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

177.2
MW (Da)
0.88
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.69
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 C10H15N3
MW 177.25
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.59

Activity Summary

Ki 9 meas. best 9.14
IC50 3 meas. best 8.72
EC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 9.14 8.9167 0.7 3
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 8.96 8.96 1.1 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 IC50 8.72 8.72 1.9 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 8.72 8.72 1.9 1
Unchecked
CHEMBL612545
 Ki 8.48 8.48 3.3 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.29 8.29 5.1 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.21 7.21 62.0 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.14 7.14 71.6 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 IC50 6.72 6.72 190.0 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.64 6.64 229.1 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 6.44 6.44 366.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.72 nM 9.14 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.7244 nM 9.14 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 c... 26301559
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 1.1 nM 8.96 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1.9 nM 8.72 In vitro binding affinity for Nicotinic acetylcholine receptor alpha4-beta2 in r... 10841800
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 1.905 nM 8.72 Displacement of [3H]cytisine from human alpha4beta2 nAChR expressed in HEK293 ce... 19301898
Unchecked Ki = 3.3 nM 8.48 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 3.4 nM 8.47 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 5.1 nM 8.29 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 62.0 nM 7.21 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 71.6 nM 7.14 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 190.0 nM 6.72 Displacement of [3H]-alpha-bungarotoxin from alpha7 nicotine acetylcholine recep... 26142318
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 229.09 nM 6.64 Agonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed a... 19301898
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 366.0 nM 6.44 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillati... 27639361

Literature References

PubMed DOI Target Context # Activities
19301898 10.1021/jm801060h Neuronal acetylcholine receptor; alpha4/beta2 3
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta2 2
27639361 10.1016/j.ejmech.2016.09.016 Unchecked 2
10841800 10.1021/jm990973d Neuronal acetylcholine receptor; alpha4/beta2 1
26142318 10.1016/j.bmc.2015.06.034 Neuronal acetylcholine receptor subunit alpha-7 1
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha4/beta4 1
26301559 10.1016/j.ejmech.2015.07.024 Neuronal acetylcholine receptor; alpha3/beta4 1
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/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 subunit alpha-7 1

Data from ChEMBL 36 via Core Engine