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Compound Detail

CHEMBL138458

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COC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138458
Phase Preclinical
Structure Type MOL
InChI Key IJKYJDDNDXAREJ-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
4.16
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO2
MW 351.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.24

Activity Summary

IC50 7 meas. best 6.34
Ki 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.68 8.68 2.1 1
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 6.51 6.51 307.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 6.34 6.34 460.0 1
Unchecked
CHEMBL612545
 IC50 6.29 6.1 510.0 3
D(2) dopamine receptor
CHEMBL339
 IC50 5.8 5.8 1600.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 5.51 5.51 3100.0 1
Histamine H1 receptor
CHEMBL231
 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 = 2.07 nM 8.68 Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-p... 11784148
Sigma non-opioid intracellular receptor 1 Ki = 307.0 nM 6.51 Sigma opioid receptor type 2 affinity in rat liver by employing [3H]ditolylguani... 11784148
5-hydroxytryptamine receptor 2A IC50 = 460.0 nM 6.34 Inhibition of ketanserin binding to 5-hydroxytryptamine 2A receptor 11784148
Unchecked IC50 = 510.0 nM 6.29 The compound was tested for inhibition of noradrenaline reuptake 11784148
Unchecked IC50 = 700.0 nM 6.16 The compound was tested for inhibition of serotonin reuptake 11784148
Unchecked IC50 = 1400.0 nM 5.85 Inhibition of prazosin binding to noradrenaline alpha-1 receptor 11784148
D(2) dopamine receptor IC50 = 1600.0 nM 5.8 The compound was tested for inhibition of dopamine reuptake 11784148
Alpha-2A adrenergic receptor IC50 = 3100.0 nM 5.51 Inhibition of idazoxane binding to noradrenaline alpha-2 receptor 11784148
Histamine H1 receptor IC50 = 8000.0 nM 5.1 Inhibition of mepyramine binding to Histamine H1 receptor 11784148

Literature References

PubMed DOI Target Context # Activities
11784148 10.1021/jm010992z Sigma non-opioid intracellular receptor 1 3
11784148 10.1021/jm010992z Unchecked 3
11784148 10.1021/jm010992z Histamine H1 receptor 1
11784148 10.1021/jm010992z D(1A) dopamine receptor 1
11784148 10.1021/jm010992z Glutamate receptor ionotropic, NMDA 2C 1
11784148 10.1021/jm010992z Glycine receptor subunit alpha-4 1
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 1A 1
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 2A 1
11784148 10.1021/jm010992z 5-hydroxytryptamine receptor 3A 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 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine