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Compound Detail

CHEMBL15595

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

Basic Information

ChEMBL ID CHEMBL15595
Phase Preclinical
Structure Type BOTH
InChI Key URLZCHNOLZSCCA-DNVJHFABSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
-0.16
ALogP
7
HBA
7
HBD
199.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H37N5O7
MW 555.63
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.01

Activity Summary

IC50 7 meas. best 9.22
Ki 5 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 IC50 9.22 9.22 0.6 1
Mu-type opioid receptor
CHEMBL270
 IC50 8.74 8.74 1.8 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.6 8.6 2.5 2
Mu-type opioid receptor
CHEMBL270
 Ki 8.03 8.03 9.4 2
Delta-type opioid receptor
CHEMBL236
 IC50 7.94 7.94 11.4 1
Mus musculus
CHEMBL375
 IC50 7.94 7.94 11.4 1
Cavia porcellus
CHEMBL369
 IC50 6.61 6.61 246.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.61 6.61 246.0 1
Kappa-type opioid receptor
CHEMBL3614
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 0.6 nM 9.22 Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells dete... 9873480
Mu-type opioid receptor IC50 = 1.8 nM 8.74 Binding affinity against rat mu-opioid receptor expressed in CHO cells by compet... 9873480
Delta-type opioid receptor Ki = 2.53 nM 8.6 Displacement of [3H]DSLET from rat brain membrane opioid receptor delta 1656045
Delta-type opioid receptor Ki = 2.53 nM 8.6 Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1 2822930
Mu-type opioid receptor Ki = 9.43 nM 8.03 Displacement of [3H]DAGO from rat brain membrane opioid receptor mu 1656045
Mu-type opioid receptor Ki = 9.43 nM 8.03 Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DA... 2822930
Mus musculus IC50 = 11.4 nM 7.94 Compound was tested in vitro for inhibition of electrically evoked contractions ... 1656045
Delta-type opioid receptor IC50 = 11.4 nM 7.94 Inhibitory activity towards delta Opioid receptor using guinea pig ileum (GPI) a... 2822930
Cavia porcellus IC50 = 246.0 nM 6.61 Compound was tested in vitro for inhibition of electrically evoked contractions ... 1656045
Mu-type opioid receptor IC50 = 246.0 nM 6.61 Inhibitory activity towards Opioid receptor mu 1 using guinea pig ileum (GPI) as... 2822930
Kappa-type opioid receptor IC50 = 400.0 nM 6.4 Binding affinity against rat kappa-opioid receptor expressed in CHO cells was de... 9873480

Literature References

PubMed DOI Target Context # Activities
2822930 10.1021/jm00394a027 Mu-type opioid receptor 4
2822930 10.1021/jm00394a027 Delta-type opioid receptor 4
1656045 10.1021/jm00114a023 Mu-type opioid receptor 2
1656045 10.1021/jm00114a023 Delta-type opioid receptor 2
1656045 10.1021/jm00114a023 Cavia porcellus 2
1656045 10.1021/jm00114a023 Mus musculus 2
1656045 10.1021/jm00114a023 Opioid receptors; mu & delta 1
1656045 10.1021/jm00114a023 Unchecked 1
6319698 10.1021/jm00368a002 Unchecked 1
2822930 10.1021/jm00394a027 Opioid receptors; mu & delta 1
2822930 10.1021/jm00394a027 Unchecked 1
9873480 10.1016/s0960-894x(98)00349-7 Mu-type opioid receptor 1
9873480 10.1016/s0960-894x(98)00349-7 Delta-type opioid receptor 1
9873480 10.1016/s0960-894x(98)00349-7 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine