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Compound Detail

CHEMBL47545

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

Basic Information

ChEMBL ID CHEMBL47545
Phase Preclinical
Structure Type BOTH
InChI Key XUWLAGNFLUARAN-CHQNGUEUSA-N
3
Targets
9
Activities
3
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

691.9
MW (Da)
3.11
ALogP
7
HBA
6
HBD
177.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H53N5O7
MW 691.87
Aromatic Rings 2
Heavy Atoms 50
NP-Likeness -0.15

Activity Summary

Ki 5 meas. best 7.72
IC50 3 meas. best 7.08
EC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 7.72 7.512 19.1 5
Delta-type opioid receptor
CHEMBL236
 IC50 7.08 7.08 83.0 1
Delta-type opioid receptor
CHEMBL236
 EC50 6.94 6.94 116.0 1
Delta-type opioid receptor
CHEMBL3222
 IC50 6.15 6.15 703.0 1
Delta-type opioid receptor
CHEMBL269
 IC50 4.72 4.72 18900.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 69.0 nM -
Ke 1667.0 nM Cavia porcellus
Ke 1250.0 nM Cavia porcellus
Ke 42.0 nM -
Ke 7.85 nM -
Ke 339.0 nM -
Ke 69.0 nM -
Ke 1667.0 nM Cavia porcellus
Ke 1250.0 nM Cavia porcellus
Ke 42.0 nM Homo sapiens
Ke 7.9 nM Homo sapiens
Ke 339.0 nM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 19.1 nM 7.72 Binding affinity towards opioid receptor delta 1 expressed in CHO cells was dete... 14711299
Delta-type opioid receptor Ki = 35.0 nM 7.46 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 35.0 nM 7.46 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 35.0 nM 7.46 The compound was evaluated for binding affinity against Opioid receptor delta 1 ... 1333013
Delta-type opioid receptor Ki = 35.0 nM 7.46 Compound was evaluated for binding affinity at Opioid receptor delta 1 in guinea... 1648136
Delta-type opioid receptor IC50 = 83.0 nM 7.08 Inverse agonist activity at human cloned delta opioid receptor expressed in CHO ... 16942033
Delta-type opioid receptor EC50 = 116.0 nM 6.94 Inverse agonist activity at human DOR expressed in CHO cell membranes by [35S]GT... 26048798
Delta-type opioid receptor IC50 = 703.0 nM 6.15 Binding affinity was measured in cloned Opioid receptor delta 1 expressed in CHO... 11052799
Delta-type opioid receptor IC50 = 18900.0 nM 4.72 Binding affinity was measured in cloned Opioid receptor mu 1 expressed in CHO ce... 11052799

Literature References

PubMed DOI Target Context # Activities
2160538 10.1021/jm00168a028 Mu-type opioid receptor 5
2160538 10.1021/jm00168a028 Kappa-type opioid receptor 5
2160538 10.1021/jm00168a028 Delta-type opioid receptor 5
3041000 10.1021/jm00392a025 Mu-type opioid receptor 4
16942033 10.1021/jm060459p Delta-type opioid receptor 4
1648136 10.1021/jm00110a001 Delta-type opioid receptor 2
1648136 10.1021/jm00110a001 Mu-type opioid receptor 2
1648136 10.1021/jm00110a001 Opioid receptors; delta & kappa 2
1333013 10.1021/jm00101a009 Delta-type opioid receptor 2
1333013 10.1021/jm00101a009 Mu-type opioid receptor 2
11052799 10.1021/jm000123u Delta-type opioid receptor 2
1648136 10.1021/jm00110a001 Kappa-type opioid receptor 2
16942033 10.1021/jm060459p Mu-type opioid receptor 2
14711299 10.1021/jm030419a Delta-type opioid receptor 2
26048798 10.1016/j.bmcl.2015.05.038 Delta-type opioid receptor 2
1648136 10.1021/jm00110a001 Opioid receptors; mu & delta 2
3041000 10.1021/jm00392a025 Mus musculus 2
3041000 10.1021/jm00392a025 Kappa-type opioid receptor 2
3041000 10.1021/jm00392a025 Opioid receptors; mu/kappa/delta 2
3041000 10.1021/jm00392a025 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine