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Compound Detail

CHEMBL25230

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C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL25230
Phase Preclinical
Structure Type MOL
InChI Key LBLDMHBSVIVJPM-YZIHRLCOSA-N
9
Targets
32
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

435.6
MW (Da)
4.54
ALogP
4
HBA
1
HBD
47.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O2
MW 435.61
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.65

Activity Summary

Ki 16 meas. best 9.49
IC50 12 meas. best 9.64
EC50 4 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 9.92 9.66 0.1 2
Mus musculus
CHEMBL375
 EC50 9.7 9.7 0.2 1
Delta-type opioid receptor
CHEMBL236
 IC50 9.64 9.64 0.2 1
Delta-type opioid receptor
CHEMBL269
 IC50 9.51 8.5233 0.3 3
Delta-type opioid receptor
CHEMBL3222
 IC50 9.51 9.355 0.3 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.49 8.95 0.3 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.04 8.89 0.9 2
Delta-type opioid receptor
CHEMBL3222
 Ki 9.04 9.04 0.9 2
Mu-type opioid receptor
CHEMBL233
 IC50 8.68 8.68 2.1 1
Mu-type opioid receptor
CHEMBL270
 IC50 8.01 7.415 9.7 4
Mu-type opioid receptor
CHEMBL233
 Ki 7.83 7.205 14.7 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.82 7.535 15.0 4
Kappa-type opioid receptor
CHEMBL237
 IC50 7.7 7.7 20.0 1
Kappa-type opioid receptor
CHEMBL237
 Ki 7.63 6.6633 23.3 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.97 6.97 107.6 1
Cavia porcellus
CHEMBL369
 EC50 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.12 nM 9.92 Agonist potency was measured using GTP gamma-[35S] binding assay 11052793
Mus musculus EC50 = 0.2 nM 9.7 Inhibition of the electrically induced muscle contractions was determined using ... 12570383
Delta-type opioid receptor IC50 = 0.23 nM 9.64 Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-del... 11052793
Delta-type opioid receptor IC50 = 0.31 nM 9.51 Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted ... 8035418
Delta-type opioid receptor IC50 = 0.31 nM 9.51 Binding affinity was measured against Opioid receptor delta 1 using [3H]p-Cl-DPD... 9822547
Delta-type opioid receptor Ki = 0.32 nM 9.49 Displacement of [3H]diprenorphine from human delta opioid receptor in CHO cells 18788723
Delta-type opioid receptor EC50 = 0.4 nM 9.4 Agonist activity at human delta opioid receptor in CHO cells assessed as stimula... 18788723
Delta-type opioid receptor IC50 = 0.631 nM 9.2 Agonist activity at delta opioid receptor in mouse vas deferens 16290934
Delta-type opioid receptor Ki = 0.91 nM 9.04 Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand 10612597
Delta-type opioid receptor Ki = 0.91 nM 9.04 Binding affinity towards opioid Delta receptor using [3H]DADLE as radioligand 10571174
Delta-type opioid receptor Ki = 0.91 nM 9.04 Affinity of [H]DADLE to the delta opioid receptor from rat brain 11300879
Delta-type opioid receptor IC50 = 1.49 nM 8.83 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor Ki = 1.8 nM 8.74 Binding affinity of compound evaluated for Opioid receptor delta 1 isolated from... 12570383
Mu-type opioid receptor IC50 = 2.1 nM 8.68 Binding affinity against cloned human Opioid receptor mu 1 using [125I]FK33824 a... 11052793
Delta-type opioid receptor Ki = 3.845 nM 8.41 PDSP Secondary Binding target: OPRD1 - Compounds are tested at 10 uM concentrati... -
Mu-type opioid receptor IC50 = 9.71 nM 8.01 Evaluated for inhibition of [3H]DAMGO binding from mu receptor in rat brain memb... 8035418
Mu-type opioid receptor IC50 = 9.7 nM 8.01 Binding affinity was measured against Opioid receptor mu 1 using [3H]-DAMGO as r... 9822547
Mu-type opioid receptor IC50 = 9.71 nM 8.01 Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 us... 9057856
Mu-type opioid receptor Ki = 14.68 nM 7.83 PDSP Secondary Binding target: OPRM1 - Compounds are tested at 10 uM concentrati... -
Mu-type opioid receptor Ki = 15.0 nM 7.82 Inhibition of [3H]DAMGO binding to mu opioid receptor of rat brain membranes 12570383

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 7
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9057856 10.1021/jm960319n Mu-type opioid receptor 2
11052793 10.1021/jm000228x Delta-type opioid receptor 2
18788723 10.1021/jm8008986 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine