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Compound Detail

CHEMBL138809

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COC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138809
Phase Preclinical
Structure Type MOL
InChI Key RZZAEVQHACUOGI-UHFFFAOYSA-N
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
3.85
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO2
MW 309.41
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.05

Activity Summary

Ki 18 meas. best 8.96
IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.96 8.955 1.1 8
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.94 8.94 1.1 2
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.89 5.89 1280.0 2
Unchecked
CHEMBL612545
 Ki 5.89 5.89 1280.0 6
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 5.21 5.21 6200.0 1
Unchecked
CHEMBL612545
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 19394833
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 19791807
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after... 21859078
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of [3H]-(+)pentazocine from guinea pig brain sigma 1-type opioid re... 22515405
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain me... 23462714
Sigma non-opioid intracellular receptor 1 Ki = 1.1 nM 8.96 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain m... 27396684
Sigma non-opioid intracellular receptor 1 Ki = 1.14 nM 8.94 Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of gui... 12383018
Sigma non-opioid intracellular receptor 1 Ki = 1.14 nM 8.94 Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-p... 11784148
Sigma non-opioid intracellular receptor 1 Ki = 1.14 nM 8.94 Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in guinea pig b... 18221879
Sigma non-opioid intracellular receptor 1 Ki = 1.14 nM 8.94 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 33310287
Unchecked Ki = 1280.0 nM 5.89 Displacement of [3H]-di-o-tolylguanidine from sigma 2 receptor in rat liver memb... 23462714
Unchecked Ki = 1280.0 nM 5.89 Displacement of [3H]-di-o-tolyguanidine from rat liver sigma 2 receptor after 18... 22515405
Unchecked Ki = 1280.0 nM 5.89 Displacement of [3H]ditolylguanidine from rat liver sigma 2 receptor by scintill... 21859078
Unchecked Ki = 1280.0 nM 5.89 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membr... 19791807
Unchecked Ki = 1280.0 nM 5.89 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver homog... 19394833
Unchecked Ki = 1280.0 nM 5.89 Displacement of [3H]ditolylguanidine from sigma 2 opioid receptor in rat liver 18221879
Sigma non-opioid intracellular receptor 1 Ki = 1280.0 nM 5.89 Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguani... 11784148
Sigma non-opioid intracellular receptor 1 Ki = 1280.0 nM 5.89 Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazoci... 12383018
Alpha-2A adrenergic receptor IC50 = 6200.0 nM 5.21 Inhibition of idazoxane binding to noradrenaline alpha-2 receptor 11784148
Unchecked IC50 = 8000.0 nM 5.1 The compound was tested for inhibition of serotonin reuptake 11784148

Literature References

PubMed DOI Target Context # Activities
11784148 10.1021/jm010992z Sigma non-opioid intracellular receptor 1 3
21859078 10.1021/jm200585k Unchecked 3
22515405 10.1021/jm300302p Unchecked 3
11784148 10.1021/jm010992z Unchecked 3
19791807 10.1021/jm900909e Unchecked 2
12383018 10.1021/jm020889p Sigma non-opioid intracellular receptor 1 2
19394833 10.1016/j.bmc.2009.03.060 Unchecked 2
18221879 10.1016/j.bmc.2007.12.045 Unchecked 2
23462714 10.1016/j.bmc.2013.01.038 Unchecked 2
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 3A 1
33310287 10.1016/j.ejmech.2020.113073 Unchecked 1
11784148 10.1021/jm010992z Alpha-2A adrenergic receptor 1
11784148 10.1021/jm010992z Substance-P receptor 1
11784148 10.1021/jm010992z Substance-K receptor 1
11784148 10.1021/jm010992z Neuromedin-K receptor 1
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 1A 1
11784148 10.1021/jm010992z Glycine receptor subunit alpha-4 1
11784148 10.1021/jm010992z Glutamate receptor ionotropic, NMDA 2C 1
11784148 10.1021/jm010992z D(1A) dopamine receptor 1
11784148 10.1021/jm010992z Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine