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Compound Detail

CHEMBL115280

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O=C1NCN(c2ccccc2)C12CCN(Cc1cccc(Oc3ccccc3)c1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115280
Phase Preclinical
Structure Type MOL
InChI Key SKVXOYIMICHFPV-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.41
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.67
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 C26H27N3O2
MW 413.52
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.69

Activity Summary

IC50 17 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 IC50 7.08 7.08 83.5 2
Kappa-type opioid receptor
CHEMBL237
 IC50 7.0 7.0 101.0 2
D(3) dopamine receptor
CHEMBL234
 IC50 6.83 6.83 149.0 1
Histamine H1 receptor
CHEMBL231
 IC50 6.3 6.3 496.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.27 6.27 538.0 1
Voltage-gated L-type calcium channel
CHEMBL2095229
 IC50 6.26 6.26 552.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 5.9 5.9 1250.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.74 5.74 1840.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 5.65 5.65 2250.0 1
Nociceptin receptor
CHEMBL2014
 IC50 5.62 5.62 2420.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 5.55 5.55 2830.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.55 5.55 2810.0 1
Beta-1 adrenergic receptor
CHEMBL213
 IC50 5.45 5.45 3590.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.34 5.34 4540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor IC50 = 83.5 nM 7.08 Binding affinity against mu opiate receptor 11585444
Mu-type opioid receptor IC50 = 83.5 nM 7.08 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
Kappa-type opioid receptor IC50 = 101.0 nM 7.0 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 101.0 nM 7.0 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
D(3) dopamine receptor IC50 = 149.0 nM 6.83 Inhibition of human dopamine receptor D3 11585444
Histamine H1 receptor IC50 = 496.0 nM 6.3 Inhibition of histamine H1 receptor 11585444
D(2) dopamine receptor IC50 = 538.0 nM 6.27 Inhibition of human dopamine receptor D2 11585444
Voltage-gated L-type calcium channel IC50 = 552.0 nM 6.26 Binding affinity against L-type calcium channel verapamil site 11585444
Sigma non-opioid intracellular receptor 1 IC50 = 1250.0 nM 5.9 Inhibition of sigma receptor 11585444
Delta-type opioid receptor IC50 = 1840.0 nM 5.74 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 1840.0 nM 5.74 Inhibition of ligand binding to human delta opioid receptor. 11585444
Sodium-dependent dopamine transporter IC50 = 2250.0 nM 5.65 Binding affinity against dopamine transporter 11585444
Nociceptin receptor IC50 = 2420.0 nM 5.62 Inhibition of human ORL1 orphanin receptor 11585444
Adrenergic receptor alpha-1 IC50 = 2830.0 nM 5.55 Inhibition of alpha-1 adrenergic receptor 11585444
Sodium-dependent noradrenaline transporter IC50 = 2810.0 nM 5.55 Binding affinity against norepinephrine transporter 11585444
Beta-1 adrenergic receptor IC50 = 3590.0 nM 5.45 Binding affinity against beta-1 adrenergic receptor 11585444
Muscarinic acetylcholine receptor M2 IC50 = 4540.0 nM 5.34 Binding affinity against muscarinic acetylcholine receptor M2 11585444

Literature References

PubMed DOI Target Context # Activities
11585443 10.1021/jm010877o No relevant target 2
11585444 10.1021/jm010878g Beta-1 adrenergic receptor 1
11585444 10.1021/jm010878g Voltage-gated L-type calcium channel 1
11585444 10.1021/jm010878g Sigma non-opioid intracellular receptor 1 1
11585444 10.1021/jm010878g Muscarinic acetylcholine receptor M2 1
11585444 10.1021/jm010878g Histamine H1 receptor 1
11585444 10.1021/jm010878g Sodium-dependent dopamine transporter 1
11585444 10.1021/jm010878g D(3) dopamine receptor 1
11585444 10.1021/jm010878g D(2) dopamine receptor 1
11585444 10.1021/jm010878g Sodium-dependent noradrenaline transporter 1
11585443 10.1021/jm010877o Mu-type opioid receptor 1
11585444 10.1021/jm010878g Adrenergic receptor alpha-1 1
11585444 10.1021/jm010878g Nociceptin receptor 1
11585444 10.1021/jm010878g Delta-type opioid receptor 1
11585444 10.1021/jm010878g Kappa-type opioid receptor 1
11585444 10.1021/jm010878g Mu-type opioid receptor 1
11585443 10.1021/jm010877o Delta-type opioid receptor 1
11585443 10.1021/jm010877o Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine