Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL153648

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CCN1C[C@H](C)N([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153648
Phase Preclinical
Structure Type MOL
InChI Key WGIDFDFAOQVAHY-UFPGJGBJSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.84
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.57
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 C27H37N3O
MW 419.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 9.03
Ki 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.3 9.3 0.5 1
Delta-type opioid receptor
CHEMBL269
 IC50 9.03 7.55 0.9 2
Delta-type opioid receptor
CHEMBL3222
 IC50 7.98 7.6375 10.5 4
Mu-type opioid receptor
CHEMBL270
 Ki 5.52 5.52 3000.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 5.52 5.52 3000.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 5.07 5.07 8580.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.5 nM 9.3 In vitro binding affinity to Opioid receptor delta 1 in rat brain membranes by [... 10639287
Delta-type opioid receptor IC50 = 0.94 nM 9.03 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor IC50 = 10.5 nM 7.98 Agonist activity using electrically induced smooth muscle contraction of mouse v... 10639287
Delta-type opioid receptor IC50 = 10.56 nM 7.98 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Delta-type opioid receptor IC50 = 14.07 nM 7.85 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Delta-type opioid receptor IC50 = 182.4 nM 6.74 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Delta-type opioid receptor IC50 = 852.0 nM 6.07 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Mu-type opioid receptor Ki = 3000.0 nM 5.52 In vitro radioligand binding assay, for inhibition of [3H]DAMGO (Tyr-D-Ala-Gly-(... 10639287
Kappa-type opioid receptor Ki = 3000.0 nM 5.52 In vitro radioligand binding assay, for inhibition of [3H]U-69593 binding to Opi... 10639287
Mu-type opioid receptor IC50 = 8580.0 nM 5.07 Agonist activity using strips of guinea pig ileum longitudinal muscle myenteric ... 10639287
Mu-type opioid receptor IC50 = 8583.0 nM 5.07 Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid ... 9057856

Literature References

PubMed DOI Target Context # Activities
9057856 10.1021/jm960319n Delta-type opioid receptor 5
9057856 10.1021/jm960319n Mu-type opioid receptor 3
10639287 10.1021/jm9903895 Mu-type opioid receptor 2
10639287 10.1021/jm9903895 Delta-type opioid receptor 2
10639287 10.1021/jm9903895 Unchecked 2
9057856 10.1021/jm960319n Opioid receptors; mu & delta 2
10639287 10.1021/jm9903895 Kappa-type opioid receptor 1
9057856 10.1021/jm960319n Unchecked 1

Data from ChEMBL 36 via Core Engine