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Compound Detail

CHEMBL1927270

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NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1927270
Phase Preclinical
Structure Type BOTH
InChI Key XGFIVOHFTMYGLC-JZVHMONDSA-N
7
Targets
17
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

699.8
MW (Da)
-0.14
ALogP
8
HBA
8
HBD
234.8
PSA (Ų)
0.15
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 C37H45N7O7
MW 699.81
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness 0.44

Activity Summary

IC50 8 meas. best 9.25
Ki 6 meas. best 9.46
EC50 3 meas. best 8.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.46 9.46 0.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.25 9.25 0.6 1
Mu-type opioid receptor
CHEMBL270
 IC50 9.25 9.25 0.6 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.95 8.95 1.1 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.69 8.69 2.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 8.63 8.63 2.4 1
Kappa-type opioid receptor
CHEMBL3614
 IC50 8.63 8.63 2.4 1
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.63 8.63 2.4 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.18 8.18 6.6 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.77 6.77 170.9 1
Delta-type opioid receptor
CHEMBL236
 Ki 6.55 6.55 279.0 1
Delta-type opioid receptor
CHEMBL269
 IC50 6.55 6.55 279.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.05 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.35 nM 9.46 Displacement of [3H]DAMGO from MOR in Wistar rat brain homogenates by liquid sci... 26785295
Mu-type opioid receptor IC50 = 0.56 nM 9.25 Displacement of [3H]DAMGO from Wistar rat mu opioid receptor by liquid scintilla... 22047797
Mu-type opioid receptor IC50 = 0.56 nM 9.25 Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes by liquid scint... 25456075
Mu-type opioid receptor IC50 = 0.56 nM 9.25 Inhibition of Wistar rat brain membrane MOP 34995453
Mu-type opioid receptor Ki = 0.56 nM 9.25 Displacement of [3H]DAMGO from recombinant human mu opioid receptor expressed in... 28318893
Kappa-type opioid receptor Ki = 1.12 nM 8.95 Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogena... 26785295
Mu-type opioid receptor EC50 = 2.04 nM 8.69 Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobi... 34995453
Mu-type opioid receptor EC50 = 2.042 nM 8.69 Agonist activity at human recombinant MOR expressed in CHO cells assessed as cal... 26785295
Kappa-type opioid receptor IC50 = 2.36 nM 8.63 Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig membranes by l... 25456075
Kappa-type opioid receptor IC50 = 2.36 nM 8.63 Inhibition of Wistar rat brain membrane KOP 34995453
Kappa-type opioid receptor Ki = 2.36 nM 8.63 Displacement of [3H]U-69593 from recombinant human kappa opioid receptor express... 28318893
Kappa-type opioid receptor EC50 = 6.607 nM 8.18 Agonist activity at human recombinant KOR expressed in CHO cells assessed as cal... 26785295
Delta-type opioid receptor Ki = 170.86 nM 6.77 Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain homogenate... 26785295
Delta-type opioid receptor Ki = 279.0 nM 6.55 Displacement of [3H]deltorphin-2 from recombinant human delta opioid receptor ex... 28318893
Delta-type opioid receptor IC50 = 279.0 nM 6.55 Inhibition of Wistar rat brain membrane DOP 34995453
Delta-type opioid receptor IC50 = 279.0 nM 6.55 Displacement of [3H][Ile5,6]deltorphin-2 from DOR in Wistar rat brain membranes ... 25456075
Delta-type opioid receptor IC50 = 279.0 nM 6.55 Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar ra... 22047797

Literature References

PubMed DOI Target Context # Activities
26785295 10.1016/j.ejmech.2015.12.012 Mus musculus 6
22047797 10.1016/j.bmc.2011.10.040 Mus musculus 4
26785295 10.1016/j.ejmech.2015.12.012 Kappa-type opioid receptor 4
26785295 10.1016/j.ejmech.2015.12.012 Mu-type opioid receptor 3
34995453 10.1021/acs.jmedchem.0c01915 Mu-type opioid receptor 2
34995453 10.1021/acs.jmedchem.0c01915 Kappa-type opioid receptor 1
22047797 10.1016/j.bmc.2011.10.040 Mu-type opioid receptor 1
34995453 10.1021/acs.jmedchem.0c01915 Delta-type opioid receptor 1
34995453 10.1021/acs.jmedchem.0c01915 Mus musculus 1
28318893 10.1016/j.bmc.2017.02.057 Kappa-type opioid receptor 1
28318893 10.1016/j.bmc.2017.02.057 Mu-type opioid receptor 1
28318893 10.1016/j.bmc.2017.02.057 Delta-type opioid receptor 1
26785295 10.1016/j.ejmech.2015.12.012 No relevant target 1
26785295 10.1016/j.ejmech.2015.12.012 Delta-type opioid receptor 1
26785295 10.1016/j.ejmech.2015.12.012 Rattus norvegicus 1
25456075 10.1016/j.bmc.2014.10.022 Kappa-type opioid receptor 1
25456075 10.1016/j.bmc.2014.10.022 Mu-type opioid receptor 1
25456075 10.1016/j.bmc.2014.10.022 Delta-type opioid receptor 1
22047797 10.1016/j.bmc.2011.10.040 Brain 1
22047797 10.1016/j.bmc.2011.10.040 Unchecked 1

Data from ChEMBL 36 via Core Engine