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Compound Detail

CHEMBL104700

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c1cncc(CN2C3CCC2CC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104700
Phase Preclinical
Structure Type MOL
InChI Key SCDKHPSUXHBJDJ-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
2.21
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H16N2
MW 188.27
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.05

Activity Summary

Ki 3 meas. best 7.01
EC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 EC50 8.85 8.85 1.4 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.01 7.01 98.0 1
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 7.01 7.01 98.0 1
Unchecked
CHEMBL612545
 Ki 5.2 5.2 6352.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 EC50 = 1.4 nM 8.85 In vitro binding affinity by inhibiting [3H]dopamine release in rat brain tissue... 12086489
Neuronal acetylcholine receptor Ki = 98.0 nM 7.01 Binding affinity towards nicotinic acetylcholine receptor (nAChR) 14643319
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 98.0 nM 7.01 In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue... 12086489
Unchecked Ki = 6352.0 nM 5.2 Displacement of [3H]DTG from sigma2 receptor in human PC12 cells 22607684

Literature References

PubMed DOI Target Context # Activities
22607684 10.1016/j.bmcl.2012.04.077 Unchecked 6
12086489 10.1021/jm0103561 Neuronal acetylcholine receptor; alpha4/beta2 2
12086489 10.1021/jm0103561 Mus musculus 2
22607684 10.1016/j.bmcl.2012.04.077 Sodium-dependent noradrenaline transporter 1
14643319 10.1016/j.bmcl.2003.09.047 Neuronal acetylcholine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H2 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Histamine H1 receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(1B) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(4) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(3) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(2) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 D(1A) dopamine receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-3 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-2 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Beta-1 adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2C adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2B adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-2A adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-1D adrenergic receptor 1
22607684 10.1016/j.bmcl.2012.04.077 Alpha-1B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine