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Compound Detail

CHEMBL4159233

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CCOC(=O)C[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159233
Phase Preclinical
Structure Type MOL
InChI Key LCJJDFOHUJHXSV-RCUHSBBRSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

454.7
MW (Da)
4.67
ALogP
5
HBA
0
HBD
42.0
PSA (Ų)
0.61
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 C28H42N2O3
MW 454.66
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 0.06

Activity Summary

Ki 4 meas. best 7.92
IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.92 7.92 12.0 1
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.29 7.29 51.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 Ki 7.27 7.27 54.0 1
Mu-type opioid receptor
CHEMBL4354
 Ki 6.34 6.34 458.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.76 5.76 1753.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 12.0 nM 7.92 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 30350997
Sigma intracellular receptor 2 Ki = 51.0 nM 7.29 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 30350997
Glutamate receptor ionotropic, NMDA 2B Ki = 54.0 nM 7.27 Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in in mous... 30350997
Mu-type opioid receptor Ki = 458.0 nM 6.34 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes incubated for 1... 30350997
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1753.0 nM 5.76 Inhibition of human ERG expressed in CHO cells by automated patch clamp assay 30350997

Literature References

PubMed DOI Target Context # Activities
30350997 10.1021/acs.jmedchem.8b01183 Mu-type opioid receptor 2
30350997 10.1021/acs.jmedchem.8b01183 No relevant target 2
30350997 10.1021/acs.jmedchem.8b01183 Sigma non-opioid intracellular receptor 1 1
30350997 10.1021/acs.jmedchem.8b01183 Sigma intracellular receptor 2 1
30350997 10.1021/acs.jmedchem.8b01183 Kappa-type opioid receptor 1
30350997 10.1021/acs.jmedchem.8b01183 Delta-type opioid receptor 1
30350997 10.1021/acs.jmedchem.8b01183 Unchecked 1
30350997 10.1021/acs.jmedchem.8b01183 Glutamate receptor ionotropic, NMDA 2B 1
30350997 10.1021/acs.jmedchem.8b01183 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30350997 10.1021/acs.jmedchem.8b01183 Alpha-1A adrenergic receptor 1
30350997 10.1021/acs.jmedchem.8b01183 Histamine H1 receptor 1
30350997 10.1021/acs.jmedchem.8b01183 5-hydroxytryptamine receptor 1A 1
30350997 10.1021/acs.jmedchem.8b01183 5-hydroxytryptamine receptor 2B 1
30350997 10.1021/acs.jmedchem.8b01183 Sodium-dependent noradrenaline transporter 1
30350997 10.1021/acs.jmedchem.8b01183 Sodium-dependent dopamine transporter 1
30350997 10.1021/acs.jmedchem.8b01183 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine