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Compound Detail

CHEMBL5182558

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O=C(C1CCCCC1)N(Cc1cccc(F)c1)C1CCN(CCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182558
Phase Preclinical
Structure Type MOL
InChI Key UFKZBXSDEBBKES-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
5.44
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.59
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35FN2O
MW 422.59
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.67

Activity Summary

Ki 1 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 6.26 6.26 554.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 554.0 nM 6.26 Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain me... 35961067

Literature References

PubMed DOI Target Context # Activities
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