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

CHEMBL5087973

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
CCC(=O)N(C[C@H](C)N1CCC(Cc2ccccc2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087973
Phase Preclinical
Structure Type MOL
InChI Key PABZPWFOALFERZ-FQEVSTJZSA-N
3
Targets
6
Activities
2
Assay Types
9
PK Parameters
16
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
4.77
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H32N2O
MW 364.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.04

Activity Summary

Ki 4 meas. best 8.37
EC50 2 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 9.14 9.14 0.7 2
Mu-type opioid receptor
CHEMBL270
 Ki 8.37 8.37 4.3 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.37 8.04 4.3 2
Mu-type opioid receptor
CHEMBL233
 Ki 7.71 7.71 19.4 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 65.9 ng.hr.mL-1 Rattus norvegicus
AUC 300.0 ng.hr.mL-1 Rattus norvegicus
AUC 72.5 ng.hr.mL-1 Rattus norvegicus
AUC 313.0 ng.hr.mL-1 Rattus norvegicus
Cmax 587.06 nM Rattus norvegicus
F 89.4 % Rattus norvegicus
T1/2 1.34 hr Rattus norvegicus
T1/2 1.71 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.73 nM 9.14 Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition o... 34628236
Mu-type opioid receptor EC50 = 0.73 nM 9.14 Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition o... 35961067
Mu-type opioid receptor Ki = 4.3 nM 8.37 Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measure... 34628236
Sigma non-opioid intracellular receptor 1 Ki = 4.3 nM 8.37 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 35961067
Sigma non-opioid intracellular receptor 1 Ki = 19.4 nM 7.71 Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain m... 34628236
Mu-type opioid receptor Ki = 19.4 nM 7.71 Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... 35961067

Literature References

PubMed DOI Target Context # Activities
34628236 10.1016/j.ejmech.2021.113879 ADMET 18
34628236 10.1016/j.ejmech.2021.113879 Mus musculus 9
35961067 10.1016/j.ejmech.2022.114649 Mu-type opioid receptor 3
34628236 10.1016/j.ejmech.2021.113879 Sigma non-opioid intracellular receptor 1 2
34628236 10.1016/j.ejmech.2021.113879 Mu-type opioid receptor 2
35961067 10.1016/j.ejmech.2022.114649 Unchecked 2
35961067 10.1016/j.ejmech.2022.114649 ADMET 2
34628236 10.1016/j.ejmech.2021.113879 Kappa-type opioid receptor 1
34628236 10.1016/j.ejmech.2021.113879 Delta-type opioid receptor 1
34628236 10.1016/j.ejmech.2021.113879 Sigma intracellular receptor 2 1
34628236 10.1016/j.ejmech.2021.113879 5-hydroxytryptamine receptor 1A 1
34628236 10.1016/j.ejmech.2021.113879 5-hydroxytryptamine receptor 2B 1
34628236 10.1016/j.ejmech.2021.113879 Histamine H3 receptor 1
34628236 10.1016/j.ejmech.2021.113879 Unchecked 1
34628236 10.1016/j.ejmech.2021.113879 Sodium-dependent noradrenaline transporter 1
35961067 10.1016/j.ejmech.2022.114649 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine