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Compound Detail

CHEMBL4169479

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

Basic Information

ChEMBL ID CHEMBL4169479
Phase Preclinical
Structure Type MOL
InChI Key FLCVJBOJFYGFGM-UMBAGBCYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

384.6
MW (Da)
3.67
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H36N2O2
MW 384.56
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness 0.29

Activity Summary

Ki 4 meas. best 7.57
IC50 1 meas. best 5.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.57 7.57 27.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 Ki 7.47 7.47 34.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 7.33 7.33 47.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.11 6.11 781.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.49 5.49 3207.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma intracellular receptor 2 Ki = 27.0 nM 7.57 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 30350997
Glutamate receptor ionotropic, NMDA 2B Ki = 34.0 nM 7.47 Displacement of [3H]ifenprodil from GluN2B (unknown origin) expressed in in mous... 30350997
Sigma non-opioid intracellular receptor 1 Ki = 47.0 nM 7.33 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 30350997
Kappa-type opioid receptor Ki = 781.0 nM 6.11 Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes incubated fo... 30350997
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3207.0 nM 5.49 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