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Compound Detail

CHEMBL3235465

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CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235465
Phase Preclinical
Structure Type MOL
InChI Key VGDFDVKDWFJQHD-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.54
ALogP
6
HBA
0
HBD
58.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26FN3O3
MW 411.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.70

Activity Summary

Ki 12 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.22 7.1475 6.1 4
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.57 7.57 27.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.8 6.8 159.0 2
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 6.75 6.75 177.0 1
Transporter
CHEMBL6184
 Ki 6.75 6.75 177.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.5 6.5 320.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.58 5.58 2615.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6.06 nM 8.22 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 6.06 nM 8.22 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 7.0 nM 8.15 Displacement of [3H]di-o-tolylguanidine from sigma-2 opioid receptor in rat brai... 23734634
Sigma non-opioid intracellular receptor 1 Ki = 27.0 nM 7.57 Displacement of [3H](+)-pentazocine from sigma-1 opioid receptor in rat brain 23734634
Sodium-dependent serotonin transporter Ki = 159.0 nM 6.8 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sodium-dependent serotonin transporter Ki = 159.0 nM 6.8 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sodium-dependent noradrenaline transporter Ki = 177.0 nM 6.75 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Transporter Ki = 177.0 nM 6.75 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
5-hydroxytryptamine receptor 2A Ki = 320.0 nM 6.5 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sodium-dependent dopamine transporter Ki = 2615.0 nM 5.58 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Sodium-dependent dopamine transporter Ki = 2615.0 nM 5.58 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -
Unchecked Ki = 100000.0 nM 4.0 Receptor Assay: Compounds were evaluated for σ-1 and σ-2 binding in rat brain ho... -

Literature References

PubMed DOI Target Context # Activities
23734634 10.1021/jm301545c Unchecked 2
23734634 10.1021/jm301545c Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine