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Compound Detail

CHEMBL412923

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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412923
Phase Preclinical
Structure Type BOTH
InChI Key GQKWRERWSHSLFH-MCEBTLFFSA-N
5
Targets
9
Activities
4
Assay Types
2
PK Parameters
10
Publications
0
Known Names

Molecular Properties

638.8
MW (Da)
2.29
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H42N6O5
MW 638.77
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.12

Activity Summary

Ki 5 meas. best 10.27
IC50 2 meas. best 9.57
EC50 1 meas. best 10.0
Kd 1 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 10.27 10.22 0.1 2
Mu-type opioid receptor
CHEMBL233
 Ki 10.23 10.23 0.1 1
Mu-type opioid receptor
CHEMBL233
 EC50 10.0 10.0 0.1 1
Mu-type opioid receptor
CHEMBL4354
 IC50 9.57 9.57 0.3 1
Mu-type opioid receptor
CHEMBL233
 IC50 9.37 9.37 0.4 1
Delta-type opioid receptor
CHEMBL3222
 Kd 8.6 8.6 2.5 1
Delta-type opioid receptor
CHEMBL269
 Ki 8.3 8.275 5.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.08333 hr Homo sapiens
T1/2 0.225 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.054 nM 10.27 Displacement of [3H]DAMGO from mu opioid receptor in rat brain P2 synaptosome 17142049
Mu-type opioid receptor Ki = 0.059 nM 10.23 Displacement of [3H]DAMGO from mu opioid receptor in human SHSY5Y cells 18468445
Mu-type opioid receptor Ki = 0.067 nM 10.17 Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane 18468445
Mu-type opioid receptor EC50 = 0.1 nM 10.0 Agonist activity at human MOR expressed in CHO cell membranes after 60 mins by [... 30351003
Mu-type opioid receptor IC50 = 0.27 nM 9.57 Agonist activity at mu opioid receptor in Hartley guinea pig intestine assessed ... 17142049
Mu-type opioid receptor IC50 = 0.43 nM 9.37 Agonist activity at mu opioid receptor in human SHSY5Y cells assessed as inhibit... 18468445
Delta-type opioid receptor Kd = 2.512 nM 8.6 Antagonist activity at delta opioid receptor in mouse vas deferens assessed as i... 17142049
Delta-type opioid receptor Ki = 5.0 nM 8.3 Displacement of [3H]DAMGO from delta opioid receptor in rat brain membrane 18468445
Delta-type opioid receptor Ki = 5.6 nM 8.25 Displacement of [3H]deltorphin 2 from delta opioid receptor in rat brain P2 syna... 17142049

Literature References

PubMed DOI Target Context # Activities
17142049 10.1016/j.bmc.2006.11.019 Delta-type opioid receptor 4
18468445 10.1016/j.bmc.2008.04.020 Caco-2 4
18468445 10.1016/j.bmc.2008.04.020 Mu-type opioid receptor 3
17142049 10.1016/j.bmc.2006.11.019 Mu-type opioid receptor 2
30351003 10.1021/acs.jmedchem.8b01282 Mu-type opioid receptor 2
17142049 10.1016/j.bmc.2006.11.019 Opioid receptors; mu & delta 1
18468445 10.1016/j.bmc.2008.04.020 Delta-type opioid receptor 1
18468445 10.1016/j.bmc.2008.04.020 Unchecked 1
23433669 10.1016/j.bmc.2013.01.044 Rattus norvegicus 1
30351003 10.1021/acs.jmedchem.8b01282 Mus musculus 1

Data from ChEMBL 36 via Core Engine