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

CHEMBL389964

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(N2CC3CC2CN3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389964
Phase Preclinical
Structure Type MOL
InChI Key ZGHKBXCWIZHPBZ-UHFFFAOYSA-N
10
Targets
19
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

175.2
MW (Da)
0.63
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.68
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 C10H13N3
MW 175.24
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.74

Activity Summary

Ki 12 meas. best 10.74
EC50 7 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 10.74 9.9883 0.0 6
Neuronal acetylcholine receptor; alpha2/beta2
CHEMBL1907592
 Ki 9.52 9.52 0.3 1
Unchecked
CHEMBL612545
 Ki 9.1 9.1 0.8 1
Neuronal acetylcholine receptor; alpha3/beta2
CHEMBL1907587
 Ki 8.51 8.51 3.1 1
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 8.11 8.11 7.7 1
Neuronal acetylcholine receptor; alpha2/beta4
CHEMBL1907590
 Ki 7.82 7.82 15.2 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.19 7.19 64.6 1
Striatum
CHEMBL613663
 EC50 6.86 6.86 138.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 EC50 6.43 5.81 370.0 4
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.19 5.19 6400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.0182 nM 10.74 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.018 nM 10.74 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.15 nM 9.82 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.15 nM 9.82 Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane 19232492
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 0.1549 nM 9.81 Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membra... 17585748
Neuronal acetylcholine receptor; alpha2/beta2 Ki = 0.3 nM 9.52 Displacement of [3H]epibatidine from rat alpha2beta2 nAChR by liquid scintillati... 27639361
Unchecked Ki = 0.8 nM 9.1 Displacement of [3H]epibatidine from rat forebrain alpha4beta2* nAChR by liquid ... 27639361
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1.0 nM 9.0 Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha3/beta2 Ki = 3.1 nM 8.51 Displacement of [3H]epibatidine from rat alpha3beta2 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 7.7 nM 8.11 Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha2/beta4 Ki = 15.2 nM 7.82 Displacement of [3H]epibatidine from rat alpha2beta4 nAChR by liquid scintillati... 27639361
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 64.6 nM 7.19 Displacement of [3H]epibatidine from rat alpha3beta4 nAChR by liquid scintillati... 27639361
Striatum EC50 = 138.0 nM 6.86 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Striatum EC50 = 138.04 nM 6.86 Agonist activity at rat striatal tissue assessed as dopamine release 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 370.0 nM 6.43 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 371.54 nM 6.43 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 6400.0 nM 5.19 Agonist activity at human recombinant alpha3beta4 nAChR expressed in human IMR32... 19232492
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 6400.0 nM 5.19 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 6456.54 nM 5.19 Agonist activity at alpha-4-beta-2 in IMR-32cells assessed as calcium influx by ... 17585748

Literature References

PubMed DOI Target Context # Activities
17585748 10.1021/jm070018l Neuronal acetylcholine receptor; alpha4/beta2 8
17585748 10.1021/jm070018l Striatum 2
19232492 10.1016/j.bmcl.2009.01.099 Neuronal acetylcholine receptor; alpha4/beta2 2
19232492 10.1016/j.bmcl.2009.01.099 Neuronal acetylcholine receptor; alpha3/beta4 2
27639361 10.1016/j.ejmech.2016.09.016 Unchecked 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; 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