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Compound Detail

CHEMBL5415173

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CCC(=O)N(CC(CC)N1CCC(c2ccccc2)CC1)c1ccccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415173
Phase Preclinical
Structure Type MOL
InChI Key PGTIFUTZJAGUST-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
4.48
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N3O
MW 365.52
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

Ki 3 meas. best 9.1
EC50 1 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 9.22 9.22 0.6 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.1 9.1 0.8 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.44 6.25 363.7 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2271.33 ng.hr.mL-1 Mus musculus
Cmax 4057.23 nM Mus musculus
T1/2 0.91 hr Mus musculus
Tmax 0.19 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.6 nM 9.22 Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells a... 38015878
Mu-type opioid receptor Ki = 0.8 nM 9.1 Displacement of [3H]DAMGO from mu-opioid receptor (unknown origin) expressed in ... 38015878
Sigma non-opioid intracellular receptor 1 Ki = 363.7 nM 6.44 Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membra... 38015878
Sigma non-opioid intracellular receptor 1 Ki = 877.3 nM 6.06 Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membra... 38015878

Literature References

PubMed DOI Target Context # Activities
38015878 10.1021/acs.jmedchem.3c01637 ADMET 26
38015878 10.1021/acs.jmedchem.3c01637 Mus musculus 13
38015878 10.1021/acs.jmedchem.3c01637 Unchecked 12
38015878 10.1021/acs.jmedchem.3c01637 Sigma non-opioid intracellular receptor 1 3
38015878 10.1021/acs.jmedchem.3c01637 Delta-type opioid receptor 3
38015878 10.1021/acs.jmedchem.3c01637 Kappa-type opioid receptor 3
38015878 10.1021/acs.jmedchem.3c01637 Mu-type opioid receptor 3
38015878 10.1021/acs.jmedchem.3c01637 Cytochrome P450 3A4 2
38015878 10.1021/acs.jmedchem.3c01637 Histamine H2 receptor 2
38015878 10.1021/acs.jmedchem.3c01637 Histamine H1 receptor 2
38015878 10.1021/acs.jmedchem.3c01637 D(1A) dopamine receptor 2
38015878 10.1021/acs.jmedchem.3c01637 Cannabinoid receptor 2 2
38015878 10.1021/acs.jmedchem.3c01637 Cannabinoid receptor 1 2
38015878 10.1021/acs.jmedchem.3c01637 Beta-2 adrenergic receptor 2
38015878 10.1021/acs.jmedchem.3c01637 Beta-1 adrenergic receptor 2
38015878 10.1021/acs.jmedchem.3c01637 Alpha-2A adrenergic receptor 2
38015878 10.1021/acs.jmedchem.3c01637 Alpha-1A adrenergic receptor 2
38015878 10.1021/acs.jmedchem.3c01637 5-hydroxytryptamine receptor 7 2
38015878 10.1021/acs.jmedchem.3c01637 5-hydroxytryptamine receptor 2B 2
38015878 10.1021/acs.jmedchem.3c01637 5-hydroxytryptamine receptor 1A 2

Data from ChEMBL 36 via Core Engine