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Compound Detail

CHEMBL3759167

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3759167
Phase Preclinical
Structure Type BOTH
InChI Key KZPMZJUWJIEYBH-DUQWPARQSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

777.9
MW (Da)
1.63
ALogP
8
HBA
8
HBD
234.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H51N7O7
MW 777.92
Aromatic Rings 4
Heavy Atoms 57
NP-Likeness 0.36

Activity Summary

Ki 6 meas. best 9.6
EC50 4 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.6 9.6 0.2 2
Kappa-type opioid receptor
CHEMBL3614
 Ki 8.75 8.75 1.8 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.75 8.75 1.8 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.25 8.25 5.6 2
Kappa-type opioid receptor
CHEMBL237
 EC50 7.38 7.38 41.7 1
Delta-type opioid receptor
CHEMBL269
 Ki 7.29 7.29 51.2 2
Delta-type opioid receptor
CHEMBL236
 EC50 7.19 7.19 64.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.25 nM 9.6 Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid sci... 26785295
Mu-type opioid receptor Ki = 0.25 nM 9.6 Displacement of [3H]DAMGO from Wistar rat brain membrane MOP 34995453
Kappa-type opioid receptor Ki = 1.78 nM 8.75 Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogena... 26785295
Kappa-type opioid receptor Ki = 1.78 nM 8.75 Displacement of [3H]-norBNI from Wistar rat brain membrane KOP 34995453
Mu-type opioid receptor EC50 = 5.623 nM 8.25 Agonist activity at human recombinant MOR expressed in CHO cells assessed as cal... 26785295
Mu-type opioid receptor EC50 = 5.62 nM 8.25 Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobi... 34995453
Kappa-type opioid receptor EC50 = 41.69 nM 7.38 Agonist activity at human recombinant KOR expressed in CHO cells assessed as cal... 26785295
Delta-type opioid receptor Ki = 51.2 nM 7.29 Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate... 26785295
Delta-type opioid receptor Ki = 51.2 nM 7.29 Displacement of [3H]-[Ile5,6]-deltorphin-2 from Wistar rat brain membrane DOP 34995453
Delta-type opioid receptor EC50 = 64.57 nM 7.19 Agonist activity at human recombinant DOR expressed in CHO cells assessed as cal... 26785295

Literature References

PubMed DOI Target Context # Activities
26785295 10.1016/j.ejmech.2015.12.012 Mus musculus 6
26785295 10.1016/j.ejmech.2015.12.012 Kappa-type opioid receptor 4
26785295 10.1016/j.ejmech.2015.12.012 Delta-type opioid receptor 3
26785295 10.1016/j.ejmech.2015.12.012 Mu-type opioid receptor 3
34995453 10.1021/acs.jmedchem.0c01915 Mu-type opioid receptor 2
26785295 10.1016/j.ejmech.2015.12.012 Rattus norvegicus 1
26785295 10.1016/j.ejmech.2015.12.012 No relevant target 1
34995453 10.1021/acs.jmedchem.0c01915 Delta-type opioid receptor 1
34995453 10.1021/acs.jmedchem.0c01915 Mus musculus 1
34995453 10.1021/acs.jmedchem.0c01915 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine