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Compound Detail

CHEMBL159618

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C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(F)c2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159618
Phase Preclinical
Structure Type MOL
InChI Key CUYUGMHVGXPLGA-YZIHRLCOSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

437.6
MW (Da)
4.98
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.55
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 C27H36FN3O
MW 437.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.16

Activity Summary

IC50 7 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 IC50 8.54 7.2 2.9 2
Delta-type opioid receptor
CHEMBL3222
 IC50 8.01 8.0 9.8 2
Mus musculus
CHEMBL375
 IC50 6.7 6.7 199.5 1
Mu-type opioid receptor
CHEMBL270
 IC50 5.7 5.7 1977.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 5.59 5.59 2596.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 2.92 nM 8.54 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor IC50 = 9.77 nM 8.01 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Delta-type opioid receptor IC50 = 10.25 nM 7.99 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Mus musculus IC50 = 199.54 nM 6.7 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at opioi... 9057856
Delta-type opioid receptor IC50 = 1375.0 nM 5.86 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Mu-type opioid receptor IC50 = 1977.0 nM 5.7 Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 us... 9057856
Mu-type opioid receptor IC50 = 2596.0 nM 5.59 Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid ... 9057856

Literature References

PubMed DOI Target Context # Activities
9057856 10.1021/jm960319n Delta-type opioid receptor 4
9057856 10.1021/jm960319n Mu-type opioid receptor 3
9057856 10.1021/jm960319n Opioid receptors; mu & delta 2
9057856 10.1021/jm960319n Mus musculus 1
9057856 10.1021/jm960319n Unchecked 1

Data from ChEMBL 36 via Core Engine