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Compound Detail

CHEMBL4440895

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Oc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440895
Phase Preclinical
Structure Type MOL
InChI Key QREOOMDZLBVDEH-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
3.76
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FNO
MW 313.42
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.29

Activity Summary

Ki 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 8.0 7.79 10.0 3
Unchecked
CHEMBL612545
 Ki 7.8 7.42 16.0 3
Sigma intracellular receptor 2
CHEMBL4105864
 Ki 7.41 7.3067 39.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 10.0 nM 8.0 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 31129453
Unchecked Ki = 16.0 nM 7.8 Displacement of [3H] ifenprodil from GluN2B/GluN1a (unknown origin) expressed in... 31129453
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 31129453
Sigma non-opioid intracellular receptor 1 Ki = 25.0 nM 7.6 Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain co... 31129453
Sigma intracellular receptor 2 Ki = 39.0 nM 7.41 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 31129453
Sigma intracellular receptor 2 Ki = 49.0 nM 7.31 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 31129453
Unchecked Ki = 54.0 nM 7.27 Displacement of [3H] ifenprodil from GluN2B/GluN1a (unknown origin) expressed in... 31129453
Sigma intracellular receptor 2 Ki = 63.0 nM 7.2 Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membr... 31129453
Unchecked Ki = 65.0 nM 7.19 Displacement of [3H] ifenprodil from GluN2B/GluN1a (unknown origin) expressed in... 31129453

Literature References

PubMed DOI Target Context # Activities
31129453 10.1016/j.ejmech.2019.05.034 Unchecked 6
31129453 10.1016/j.ejmech.2019.05.034 Sigma non-opioid intracellular receptor 1 3
31129453 10.1016/j.ejmech.2019.05.034 Sigma intracellular receptor 2 3

Data from ChEMBL 36 via Core Engine