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Compound Detail

CHEMBL141209

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COC1Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141209
Phase Preclinical
Structure Type MOL
InChI Key POOPPNNSPMKABZ-UHFFFAOYSA-N
7
Targets
28
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.72
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 C21H25NO2
MW 323.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.20

Activity Summary

Ki 22 meas. best 8.89
IC50 6 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.89 8.89 1.3 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.89 8.89 1.3 12
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 5.52 5.52 3000.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.3233 3000.0 3
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.46 5.46 3500.0 2
Unchecked
CHEMBL612545
 Ki 5.46 5.46 3500.0 6
D(2) dopamine receptor
CHEMBL339
 IC50 5.23 5.23 5900.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.29 nM 8.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 33310287
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H]-pentazocine from guinea pig brain sigma 1 receptor incubate... 34046612
Sigma non-opioid intracellular receptor 1 Ki = 1.29 nM 8.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in Dunkin Hartley guin... 30939014
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain m... 27396684
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain c... 24913984
Sigma non-opioid intracellular receptor 1 Ki = 1.29 nM 8.89 Ability to displace [3H](+)-pentazocine from Sigma opioid receptor type 1 of gui... 12383018
Sigma non-opioid intracellular receptor 1 Ki = 1.29 nM 8.89 Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-p... 11784148
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 18816044
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain af... 19709783
Sigma non-opioid intracellular receptor 1 Ki = 1.29 nM 8.89 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain by... 21531141
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of (+)-[3H]pentazocine from guinea pig brain sigma 1 receptor after... 21859078
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... 22578786
Sigma non-opioid intracellular receptor 1 Ki = 1.29 nM 8.89 Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (gui... -
Sigma non-opioid intracellular receptor 1 Ki = 1.3 nM 8.89 Displacement of [3H](+)-Pentazocine from sigma 1 receptor in guinea pig brain me... 23462714
Unchecked IC50 = 3000.0 nM 5.52 The compound was tested for inhibition of noradrenaline reuptake 11784148
Alpha-2A adrenergic receptor IC50 = 3000.0 nM 5.52 Inhibition of idazoxane binding to noradrenaline alpha-2 receptor 11784148
Sigma non-opioid intracellular receptor 1 Ki = 3500.0 nM 5.46 Ability to displace [3H]ditolylguanidine in the presence of 100 nM (+)-pentazoci... 12383018
Sigma non-opioid intracellular receptor 1 Ki = 3500.0 nM 5.46 Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguani... 11784148
Unchecked Ki = 3500.0 nM 5.46 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membr... 18816044
Unchecked Ki = 3500.0 nM 5.46 Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver after... 19709783

Literature References

PubMed DOI Target Context # Activities
11784148 10.1021/jm010992z Unchecked 3
21859078 10.1021/jm200585k Unchecked 3
11784148 10.1021/jm010992z Sigma non-opioid intracellular receptor 1 3
19709783 10.1016/j.ejmech.2009.07.017 Unchecked 2
22578786 10.1016/j.ejmech.2012.04.018 Unchecked 2
18816044 10.1021/jm8007739 Unchecked 2
24913984 10.1016/j.bmc.2014.05.033 Unchecked 2
23462714 10.1016/j.bmc.2013.01.038 Unchecked 2
12383018 10.1021/jm020889p Sigma non-opioid intracellular receptor 1 2
11784148 10.1021/jm010992z Alpha-2A adrenergic receptor 1
12383018 10.1021/jm020889p Unchecked 1
18816044 10.1021/jm8007739 Sigma non-opioid intracellular receptor 1 1
11784148 10.1021/jm010992z Neuromedin-K receptor 1
11784148 10.1021/jm010992z Substance-K receptor 1
11784148 10.1021/jm010992z Substance-P receptor 1
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 3A 1
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 1A 1
33310287 10.1016/j.ejmech.2020.113073 Unchecked 1
11784148 10.1021/jm010992z Glutamate receptor ionotropic, NMDA 2C 1
11784148 10.1021/jm010992z D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine