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Compound Detail

CHEMBL450907

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COc1ccc(F)cc1CCCC1CCC(CCN)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL450907
Phase Preclinical
Structure Type MOL
InChI Key KFFYQORCJDVDTB-UHFFFAOYSA-N
3
Targets
18
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
3.05
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.84
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 C16H24FNO2
MW 281.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.30

Activity Summary

IC50 9 meas. best 8.64
Ki 9 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.96 8.69 1.1 3
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.64 8.47 2.3 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 5.71 5.57 1930.0 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.14 4.9833 7307.0 3
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 4.97 4.82 10600.0 3
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 4.77 4.64 16987.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1.1 nM 8.96 Displacement of [125I]RTI55 from human SERT expressed in HEK cells 19201198
Sodium-dependent serotonin transporter Ki = 1.1 nM 8.96 Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... 19256502
Sodium-dependent serotonin transporter IC50 = 2.3 nM 8.64 Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells 19201198
Sodium-dependent serotonin transporter IC50 = 2.3 nM 8.64 Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 ce... 19256502
Sodium-dependent serotonin transporter Ki = 7.0 nM 8.15 Displacement of [125I]RTI55 from human SERT expressed in HEK cells 19201198
Sodium-dependent serotonin transporter IC50 = 7.4 nM 8.13 Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK cells 19201198
Sodium-dependent noradrenaline transporter IC50 = 1930.0 nM 5.71 Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK29... 19256502
Sodium-dependent noradrenaline transporter IC50 = 1930.0 nM 5.71 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells 19201198
Sodium-dependent noradrenaline transporter IC50 = 5133.0 nM 5.29 Inhibition of [3H]norepinephrine reuptake at human NET expressed in HEK cells 19201198
Sodium-dependent dopamine transporter Ki = 7307.0 nM 5.14 Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell... 19256502
Sodium-dependent dopamine transporter Ki = 7307.0 nM 5.14 Displacement of [125I]RTI55 from human DAT expressed in HEK cells 19201198
Sodium-dependent noradrenaline transporter Ki = 10600.0 nM 4.97 Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell... 19256502
Sodium-dependent noradrenaline transporter Ki = 10600.0 nM 4.97 Displacement of [125I]RTI55 from human NET expressed in HEK cells 19201198
Sodium-dependent dopamine transporter IC50 = 16987.0 nM 4.77 Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cell... 19256502
Sodium-dependent dopamine transporter IC50 = 16990.0 nM 4.77 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells 19201198
Sodium-dependent dopamine transporter Ki = 21190.0 nM 4.67 Displacement of [125I]RTI55 from human DAT expressed in HEK cells 19201198
Sodium-dependent noradrenaline transporter Ki = 30430.0 nM 4.52 Displacement of [125I]RTI55 from human NET expressed in HEK cells 19201198
Sodium-dependent dopamine transporter IC50 = 41260.0 nM 4.38 Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells 19201198

Literature References

PubMed DOI Target Context # Activities
19256502 10.1021/jm8010993 Unchecked 4
19201198 10.1016/j.bmc.2009.01.023 Sodium-dependent dopamine transporter 4
19201198 10.1016/j.bmc.2009.01.023 Sodium-dependent serotonin transporter 4
19201198 10.1016/j.bmc.2009.01.023 Sodium-dependent noradrenaline transporter 4
19256502 10.1021/jm8010993 Sodium-dependent dopamine transporter 2
19256502 10.1021/jm8010993 Sodium-dependent serotonin transporter 2
19256502 10.1021/jm8010993 Sodium-dependent noradrenaline transporter 2
19201198 10.1016/j.bmc.2009.01.023 Unchecked 2
19256502 10.1021/jm8010993 Mus musculus 1
19201198 10.1016/j.bmc.2009.01.023 Mus musculus 1

Data from ChEMBL 36 via Core Engine