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Compound Detail

CHEMBL340032

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

Basic Information

ChEMBL ID CHEMBL340032
Name DADLE
Phase Preclinical
Structure Type BOTH
InChI Key ZHUJMSMQIPIPTF-IBURTVSXSA-N
13
Targets
47
Activities
4
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

569.7
MW (Da)
0.23
ALogP
7
HBA
7
HBD
199.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H39N5O7
MW 569.66
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.01

Activity Summary

IC50 22 meas. best 10.4
EC50 10 meas. best 10.7
Ki 10 meas. best 9.59
Kd 5 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 EC50 10.7 7.6929 0.0 7
Delta-type opioid receptor
CHEMBL236
 IC50 10.4 10.4 0.0 1
Mus musculus
CHEMBL375
 IC50 9.66 9.555 0.2 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.59 8.85 0.3 2
Delta-type opioid receptor
CHEMBL3222
 IC50 9.57 8.068 0.3 5
Unchecked
CHEMBL612545
 Ki 9.52 9.52 0.3 1
Opioid receptor
CHEMBL2095192
 IC50 9.44 8.745 0.4 2
Mu-type opioid receptor
CHEMBL270
 Kd 9.05 8.355 0.9 2
Delta-type opioid receptor
CHEMBL236
 Ki 8.89 7.2967 1.3 3
Delta-type opioid receptor
CHEMBL269
 IC50 8.77 8.77 1.7 2
Kappa-type opioid receptor
CHEMBL3952
 IC50 8.77 7.065 1.7 2
Delta-type opioid receptor
CHEMBL269
 Kd 8.68 8.68 2.1 1
Mu-type opioid receptor
CHEMBL4354
 Ki 8.49 8.49 3.2 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.09 7.9967 8.2 3
Mu-type opioid receptor
CHEMBL4354
 IC50 7.87 7.578 13.4 5
Cavia porcellus
CHEMBL369
 IC50 7.77 7.77 17.0 1
Unchecked
CHEMBL612545
 IC50 7.44 7.44 36.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 7.38 7.38 41.9 1
Mu-type opioid receptor
CHEMBL233
 EC50 6.89 6.2133 128.8 3
Kappa-type opioid receptor
CHEMBL3614
 Kd 6.2 6.2 625.0 1
Opioid receptor
CHEMBL2094129
 Kd 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.02 nM 10.7 Agonist activity at human DOR expressed in CHOK1 cells assessed as inhibition of... 33479684
Delta-type opioid receptor IC50 = 0.04 nM 10.4 Agonist activity at human DOR expressed in CHO-K1 cells assessed as decrease in ... 38810170
Mus musculus IC50 = 0.22 nM 9.66 Antagonist activity in mouse vas deferens preparation. 6207298
Delta-type opioid receptor Ki = 0.26 nM 9.59 Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of r... 1849997
Delta-type opioid receptor IC50 = 0.27 nM 9.57 Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ... 17516639
Unchecked Ki = 0.3 nM 9.52 Displacement of [3H]DPDPE from delta opioid receptor in guinea pig brain membran... 24613457
Mus musculus IC50 = 0.357 nM 9.45 Irreversible antagonistic potency in mouse vas deferens (MVD) 6310111
Opioid receptor IC50 = 0.36 nM 9.44 Compound was tested for antagonistic activity against opioid receptor in mouse v... 3020245
Delta-type opioid receptor EC50 = 0.4114 nM 9.39 Agonist activity at DOR (unknown origin) by Glo sensor assay 28288109
Delta-type opioid receptor IC50 = 0.54 nM 9.27 Inhibitory potency against delta Opioid receptor delta 1 in longitudinal muscle ... 6276540
Mu-type opioid receptor Kd = 0.9 nM 9.05 Opioid receptor mu 1 affinity against the receptor site model site 1 (mu1) 3007760
Delta-type opioid receptor Ki = 1.3 nM 8.89 Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 c... 17516639
Delta-type opioid receptor IC50 = 1.6 nM 8.8 Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhi... 24613457
Delta-type opioid receptor IC50 = 1.71 nM 8.77 Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1... 7739011
Delta-type opioid receptor IC50 = 1.71 nM 8.77 Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1 8642567
Kappa-type opioid receptor IC50 = 1.71 nM 8.77 Inhibition of [3H]-U-69,593 radioligand binding to Guinea pig Opioid receptor ka... 7739011
Delta-type opioid receptor Kd = 2.1 nM 8.68 Affinity against the Opioid receptor delta 1 3007760
Mu-type opioid receptor Ki = 3.2 nM 8.49 Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes ... 24613457
Delta-type opioid receptor Ki = 7.7 nM 8.11 Inhibition of [3H]DSLET binding to delta 1 opioid receptors in rat brain membran... 2828622
Mu-type opioid receptor Ki = 8.16 nM 8.09 Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat ... 1849997

Literature References

PubMed DOI Target Context # Activities
30822708 10.1016/j.ejmech.2019.02.043 Mu-type opioid receptor 9
30822708 10.1016/j.ejmech.2019.02.043 Delta-type opioid receptor 9
33479684 10.1039/d0md00104j Mu-type opioid receptor 8
- 10.6019/CHEMBL5058564 HEK-293T 8
36084534 10.1016/j.ejmech.2022.114728 Mu-type opioid receptor 5
36084534 10.1016/j.ejmech.2022.114728 Delta-type opioid receptor 5
36084534 10.1016/j.ejmech.2022.114728 Nociceptin receptor 5
- 10.6019/CHEMBL5058564 U2OS 5
38810170 10.1021/acs.jmedchem.4c00333 Kappa-type opioid receptor 4
24613457 10.1016/j.bmc.2014.02.015 Mu-type opioid receptor 4
3007760 10.1021/jm00154a018 Opioid receptor 4
- 10.6019/CHEMBL5058564 Fibroblast 3
28288109 10.1038/nchembio.2334 Delta-type opioid receptor 3
8642567 10.1021/jm950695s Mu-type opioid receptor 2
8642567 10.1021/jm950695s Delta-type opioid receptor 2
33479684 10.1039/d0md00104j Kappa-type opioid receptor 2
29051383 10.1126/science.aan5468 Delta-type opioid receptor 2
8642567 10.1021/jm950695s Unchecked 2
3007760 10.1021/jm00154a018 Mu-type opioid receptor 2
33479684 10.1039/d0md00104j Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine