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Compound Detail

CHEMBL179648

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c1ccc(CN2CCN(CC3CCc4ccccc4O3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179648
Phase Preclinical
Structure Type MOL
InChI Key AJZBPCAHQHCXMX-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.20
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N2O
MW 322.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.51

Activity Summary

Ki 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 9.52 9.02 0.3 2
D(2) dopamine receptor
CHEMBL339
 Ki 8.44 8.44 3.6 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.71 7.695 19.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.68 7.68 20.7 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.14 6.945 72.8 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.83 6.805 146.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 0.3 nM 9.52 Inhibitory constant against sigma receptor type 1 using 3 nM [3H]pentazocine 15634021
Sigma non-opioid intracellular receptor 1 Ki = 3.02 nM 8.52 Inhibitory constant against sigma receptor type 2 using 3 nM [3H]ditolylguanidin... 15634021
D(2) dopamine receptor Ki = 3.61 nM 8.44 Inhibitory constant against Dopamine receptor D2 15634021
Alpha-2C adrenergic receptor Ki = 19.6 nM 7.71 Binding affinity at human recombinant adrenergic Alpha-2C receptor expressed in ... 18799310
5-hydroxytryptamine receptor 1A Ki = 20.7 nM 7.68 Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using... 15634021
Alpha-2C adrenergic receptor Ki = 21.1 nM 7.68 Antagonist activity at human recombinant adrenergic Alpha-2C receptor expressed ... 18799310
Alpha-2B adrenergic receptor Ki = 72.8 nM 7.14 Binding affinity at human recombinant adrenergic alpha2B receptor expressed in C... 18799310
Alpha-2A adrenergic receptor Ki = 146.1 nM 6.83 Binding affinity at human recombinant adrenergic alpha2A receptor expressed in C... 18799310
Alpha-2A adrenergic receptor Ki = 167.0 nM 6.78 Antagonist activity at human recombinant adrenergic alpha2A receptor expressed i... 18799310
Alpha-2B adrenergic receptor Ki = 180.0 nM 6.75 Antagonist activity at human recombinant adrenergic alpha2B receptor expressed i... 18799310

Literature References

PubMed DOI Target Context # Activities
18799310 10.1016/j.bmcl.2008.08.055 Unchecked 4
15634021 10.1021/jm049433t Sigma non-opioid intracellular receptor 1 3
15634021 10.1021/jm049433t 5-hydroxytryptamine receptor 1A 3
15634021 10.1021/jm049433t D(2) dopamine receptor 3
18799310 10.1016/j.bmcl.2008.08.055 Alpha-2C adrenergic receptor 2
18799310 10.1016/j.bmcl.2008.08.055 Alpha-2B adrenergic receptor 2
18799310 10.1016/j.bmcl.2008.08.055 Alpha-2A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine