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Compound Detail

CHEMBL4789321

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CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789321
Phase Preclinical
Structure Type MOL
InChI Key QJJOFHXMRIILNX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.53
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31FN2O2
MW 398.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

Ki 4 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.73 8.705 1.9 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.72 8.7 1.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 1.86 nM 8.73 Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain mem... 32087465
Mu-type opioid receptor Ki = 1.9 nM 8.72 Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes inc... 35961067
Mu-type opioid receptor Ki = 2.1 nM 8.68 Displacement of [3H]-diprenorphin from human mu opioid receptor expressed in CHO... 32087465
Sigma non-opioid intracellular receptor 1 Ki = 2.1 nM 8.68 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 35961067

Literature References

PubMed DOI Target Context # Activities
32087465 10.1016/j.ejmech.2020.112144 Mus musculus 7
32087465 10.1016/j.ejmech.2020.112144 Unchecked 4
32087465 10.1016/j.ejmech.2020.112144 Rattus norvegicus 3
32087465 10.1016/j.ejmech.2020.112144 ADMET 2
32087465 10.1016/j.ejmech.2020.112144 Sigma non-opioid intracellular receptor 1 1
32087465 10.1016/j.ejmech.2020.112144 Mu-type opioid receptor 1
32087465 10.1016/j.ejmech.2020.112144 Histamine H3 receptor 1
32087465 10.1016/j.ejmech.2020.112144 5-hydroxytryptamine receptor 1A 1
32087465 10.1016/j.ejmech.2020.112144 5-hydroxytryptamine receptor 2A 1
32087465 10.1016/j.ejmech.2020.112144 Sodium-dependent serotonin transporter 1
32087465 10.1016/j.ejmech.2020.112144 Sodium-dependent noradrenaline transporter 1
32087465 10.1016/j.ejmech.2020.112144 Cannabinoid receptor 1 1
32087465 10.1016/j.ejmech.2020.112144 Cannabinoid receptor 2 1
35961067 10.1016/j.ejmech.2022.114649 Sigma non-opioid intracellular receptor 1 1
35961067 10.1016/j.ejmech.2022.114649 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine