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Compound Detail

CHEMBL338980

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CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338980
Phase Preclinical
Structure Type MOL
InChI Key SGSNUYVZXCAQRH-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
3.16
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.87
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 C22H29N3O
MW 351.49
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.25

Activity Summary

IC50 4 meas. best 7.95
EC50 2 meas. best 7.44
Ki 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.31 8.31 4.8 1
Delta-type opioid receptor
CHEMBL236
 IC50 7.95 7.95 11.3 2
Delta-type opioid receptor
CHEMBL236
 EC50 7.44 7.44 36.5 2
Mu-type opioid receptor
CHEMBL233
 IC50 5.09 5.09 8150.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 4.85 nM 8.31 In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [... 10639287
Delta-type opioid receptor IC50 = 11.3 nM 7.95 Binding affinity on cloned opioid receptor delta 1 in human HEK293S cells using ... 11052794
Delta-type opioid receptor IC50 = 11.3 nM 7.95 Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del... 11052793
Delta-type opioid receptor EC50 = 36.5 nM 7.44 Effective concentration as delta agonist potency using [35S]GTP-gamma-S binding ... 11052794
Delta-type opioid receptor EC50 = 36.5 nM 7.44 Agonist potency was measured using GTP gamma-[35S] binding assay 11052793
Mu-type opioid receptor IC50 = 8150.0 nM 5.09 Binding affinity on cloned opioid receptor mu 1 in human HEK293S cells using [12... 11052794
Mu-type opioid receptor IC50 = 8150.0 nM 5.09 Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 a... 11052793
Mu-type opioid receptor Ki = 10000.0 nM 5.0 In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(... 10639287

Literature References

PubMed DOI Target Context # Activities
11052794 10.1021/jm000229p Delta-type opioid receptor 3
11052793 10.1021/jm000228x Delta-type opioid receptor 2
11052793 10.1021/jm000228x Rattus norvegicus 2
11052794 10.1021/jm000229p Mu-type opioid receptor 1
11052794 10.1021/jm000229p Kappa-type opioid receptor 1
11052794 10.1021/jm000229p Opioid receptors; mu & delta 1
11052794 10.1021/jm000229p Opioid receptors; delta & kappa 1
10639287 10.1021/jm9903895 Mu-type opioid receptor 1
10639287 10.1021/jm9903895 Delta-type opioid receptor 1
10639287 10.1021/jm9903895 Kappa-type opioid receptor 1
10639287 10.1021/jm9903895 Unchecked 1
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

Data from ChEMBL 36 via Core Engine