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Compound Detail

CHEMBL124283

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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124283
Phase Preclinical
Structure Type BOTH
InChI Key PKSODCLCMBUCPW-LVNBQDLPSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

686.8
MW (Da)
-1.94
ALogP
10
HBA
10
HBD
269.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H46N6O10
MW 686.76
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness 0.22

Activity Summary

IC50 10 meas. best 9.42
Ki 4 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 9.42 9.3367 0.4 3
Opioid receptors; mu & delta
CHEMBL2095149
 IC50 9.4 9.4 0.4 1
Delta-type opioid receptor
CHEMBL236
 IC50 8.89 8.89 1.3 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.32 8.32 4.8 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.51 7.51 31.0 2
Mu-type opioid receptor
CHEMBL4354
 IC50 7.14 6.765 73.0 2
Cavia porcellus
CHEMBL369
 IC50 6.39 6.39 406.0 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 IC50 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 0.38 nM 9.42 Inhibitory activity before protection from beta-CNS-induced inactivation in MVD 2828622
Opioid receptors; mu & delta IC50 = 0.4 nM 9.4 Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... 2828622
Mus musculus IC50 = 0.4 nM 9.4 Inhibitory potency evaluated against electrically evoked contractions of mouse v... 2845081
Mus musculus IC50 = 0.65 nM 9.19 Inhibitory activity after protection from beta-CNS-induced inactivation in MVD 2828622
Delta-type opioid receptor IC50 = 1.3 nM 8.89 Tested for inhibitory concentration against [3H]DPDPE binding at sites of delta-... 8071934
Delta-type opioid receptor Ki = 4.8 nM 8.32 Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran... 2828622
Delta-type opioid receptor Ki = 4.8 nM 8.32 Inhibition of [3H]DTLET binding torat brain membrane Opioid receptor delta 1 2845081
Mu-type opioid receptor Ki = 31.0 nM 7.51 Inhibition of [3H]DAGO binding to mu 1 opioid receptor in rat brain membranes 2828622
Mu-type opioid receptor Ki = 31.0 nM 7.51 Inhibition of [3H]DAGO binding to rat brain membrane Opioid receptor mu 1 2845081
Mu-type opioid receptor IC50 = 73.0 nM 7.14 Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opi... 8071934
Mu-type opioid receptor IC50 = 406.0 nM 6.39 Inhibition of electrically evoked contraction of guinea pig ileum (myenteric ple... 2828622
Cavia porcellus IC50 = 406.0 nM 6.39 Inhibitory potency evaluated against electrically evoked contractions of guinea ... 2845081
Kappa-type opioid receptor IC50 = 600.0 nM 6.22 Tested for inhibitory concentration against [3H]U-69593 binding at sites of kapp... 8071934
Unchecked IC50 = 1040.0 nM 5.98 Tested for inhibitory concentration against [3H]bremazocine binding to total sit... 8071934

Literature References

PubMed DOI Target Context # Activities
2828622 10.1021/jm00397a019 Mus musculus 3
2828622 10.1021/jm00397a019 Opioid receptors; mu & delta 3
17367120 10.1021/jm0612463 Delta-type opioid receptor 2
2828622 10.1021/jm00397a019 Mu-type opioid receptor 2
8394935 10.1021/jm00069a017 Delta-type opioid receptor 1
8071934 10.1021/jm00044a006 Kappa-type opioid receptor 1
8071934 10.1021/jm00044a006 Delta-type opioid receptor 1
2828622 10.1021/jm00397a019 Delta-type opioid receptor 1
8071934 10.1021/jm00044a006 Mu-type opioid receptor 1
2845081 10.1021/jm00118a005 Mu-type opioid receptor 1
2845081 10.1021/jm00118a005 Delta-type opioid receptor 1
2845081 10.1021/jm00118a005 Cavia porcellus 1
2845081 10.1021/jm00118a005 Mus musculus 1
2845081 10.1021/jm00118a005 Opioid receptors; mu & delta 1
2845081 10.1021/jm00118a005 Unchecked 1
2160532 10.1021/jm00168a004 Delta-type opioid receptor 1
8071934 10.1021/jm00044a006 Unchecked 1

Data from ChEMBL 36 via Core Engine