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Compound Detail

CHEMBL24035

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C=CCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24035
Phase Preclinical
Structure Type MOL
InChI Key PAIJMERJJOWHIB-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

391.6
MW (Da)
4.06
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N3O
MW 391.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 10 meas. best 8.39
EC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 IC50 8.39 8.1317 4.1 6
Delta-type opioid receptor
CHEMBL236
 EC50 7.48 7.48 33.0 1
Mus musculus
CHEMBL375
 IC50 6.2 6.2 631.0 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 5.7 5.7 1990.0 1
Mu-type opioid receptor
CHEMBL233
 IC50 5.3 5.3 5064.0 1
Kappa-type opioid receptor
CHEMBL237
 IC50 5.12 5.12 7574.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 4.1 nM 8.39 Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cell... 10340623
Delta-type opioid receptor IC50 = 5.0 nM 8.3 Compound was tested for inhibition of binding of [3H]- -naltrindole (0.15 nM) to... 10340622
Delta-type opioid receptor IC50 = 8.0 nM 8.1 Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cell... 10340623
Delta-type opioid receptor IC50 = 8.0 nM 8.1 Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells exp... 10340622
Delta-type opioid receptor IC50 = 8.0 nM 8.1 Inhibition of binding of [3H]- -naltrindole (0.15 nM) to membranes from CHO cell... 10340623
Delta-type opioid receptor IC50 = 15.9 nM 7.8 Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del... 11052793
Delta-type opioid receptor EC50 = 33.0 nM 7.48 Agonist potency was measured using GTP gamma-[35S] binding assay 11052793
Mus musculus IC50 = 630.96 nM 6.2 Potency in the Mouse vas deferens (MVD) functional assay was determined in vivo 10340623
Kappa-type opioid receptor IC50 = 1990.0 nM 5.7 Binding affinity towards Opioid receptor kappa 1 using [3H]- U-69,593 (1.5 nM) a... 10340623
Mu-type opioid receptor IC50 = 5064.0 nM 5.3 Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 a... 11052793
Kappa-type opioid receptor IC50 = 7574.0 nM 5.12 Binding affinity against cloned human Opioid receptor kappa 1 using [125I]-D-Pro... 11052793

Literature References

PubMed DOI Target Context # Activities
10340623 10.1016/s0960-894x(99)00174-2 Delta-type opioid receptor 3
10340623 10.1016/s0960-894x(99)00174-2 Mus musculus 3
11052793 10.1021/jm000228x Delta-type opioid receptor 2
10340623 10.1016/s0960-894x(99)00174-2 Mu-type opioid receptor 2
10340622 10.1016/s0960-894x(99)00173-0 Delta-type opioid receptor 2
10340622 10.1016/s0960-894x(99)00173-0 Mu-type opioid receptor 2
10340623 10.1016/s0960-894x(99)00174-2 Cricetinae gen. sp. 2
11052793 10.1021/jm000228x Mu-type opioid receptor 1
11052793 10.1021/jm000228x Kappa-type opioid receptor 1
11052793 10.1021/jm000228x Opioid receptors; mu & delta 1
11052793 10.1021/jm000228x ADMET 1
10340623 10.1016/s0960-894x(99)00174-2 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine