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Compound Detail

CHEMBL114280

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Oc1nc2ccccc2n1CCCNCc1cc2c(cc1Cl)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114280
Phase Preclinical
Structure Type MOL
InChI Key PXWAOPCHLIOXQZ-UHFFFAOYSA-N
7
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

359.8
MW (Da)
3.30
ALogP
6
HBA
2
HBD
68.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3O3
MW 359.81
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.14

Activity Summary

IC50 10 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 6.76 6.76 174.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 6.63 6.63 235.0 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 6.48 6.48 328.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 6.37 6.37 429.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 6.29 6.29 507.0 2
D(1A) dopamine receptor
CHEMBL2056
 IC50 5.6 5.6 2500.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 5.48 5.48 3330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 IC50 = 174.0 nM 6.76 Inhibition of alpha-1 adrenergic receptor 11585444
Mu-type opioid receptor IC50 = 235.0 nM 6.63 Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand 11585443
Mu-type opioid receptor IC50 = 235.0 nM 6.63 Binding affinity against mu opiate receptor 11585444
Sigma non-opioid intracellular receptor 1 IC50 = 328.0 nM 6.48 Inhibition of sigma receptor 11585444
D(4) dopamine receptor IC50 = 429.0 nM 6.37 Inhibition of human dopamine receptor D4.4 11585444
Kappa-type opioid receptor IC50 = 507.0 nM 6.29 Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligan... 11585443
Kappa-type opioid receptor IC50 = 507.0 nM 6.29 Binding affinity against opioid receptor kappa 1 by using [3H]U-69593 as radioli... 11585444
D(1A) dopamine receptor IC50 = 2500.0 nM 5.6 Inhibition of human dopamine receptor D1 11585444
Delta-type opioid receptor IC50 = 3330.0 nM 5.48 Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radiolig... 11585443
Delta-type opioid receptor IC50 = 3330.0 nM 5.48 Inhibition of ligand binding to human delta opioid receptor. 11585444

Literature References

PubMed DOI Target Context # Activities
11585443 10.1021/jm010877o No relevant target 2
11585443 10.1021/jm010877o Mu-type opioid receptor 1
11585443 10.1021/jm010877o Kappa-type opioid receptor 1
11585443 10.1021/jm010877o Delta-type opioid receptor 1
11585444 10.1021/jm010878g Mu-type opioid receptor 1
11585444 10.1021/jm010878g Kappa-type opioid receptor 1
11585444 10.1021/jm010878g Delta-type opioid receptor 1
11585444 10.1021/jm010878g Adrenergic receptor alpha-1 1
11585444 10.1021/jm010878g D(1A) dopamine receptor 1
11585444 10.1021/jm010878g D(4) dopamine receptor 1
11585444 10.1021/jm010878g Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine