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Compound Detail

CHEMBL464422

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COc1ccc(F)cc1CCC1CCC(CCN)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464422
Phase Preclinical
Structure Type MOL
InChI Key FOEJRTWJHDIANT-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
2.66
ALogP
3
HBA
1
HBD
44.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22FNO2
MW 267.34
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.25

Activity Summary

IC50 3 meas. best 8.6
Ki 3 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 8.68 8.68 2.1 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 8.6 8.6 2.5 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.32 6.32 481.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 Ki 5.61 5.61 2440.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.19 5.19 6500.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 4.55 4.55 27850.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.772 hr Rattus norvegicus
T1/2 0.9333 hr Mus musculus
T1/2 1.767 hr Rattus norvegicus
T1/2 0.9333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 2.1 nM 8.68 Displacement of [125I]RTI-55 from human recombinant SERT expressed in HEK293 cel... 19256502
Sodium-dependent serotonin transporter IC50 = 2.5 nM 8.6 Displacement of [3H]serotonin from human recombinant SERT expressed in HEK293 ce... 19256502
Sodium-dependent noradrenaline transporter IC50 = 481.0 nM 6.32 Displacement of [3H]norepinephrine from human recombinant NET expressed in HEK29... 19256502
Sodium-dependent noradrenaline transporter Ki = 2440.0 nM 5.61 Displacement of [125I]RTI-55 from human recombinant NET expressed in HEK293 cell... 19256502
Sodium-dependent dopamine transporter Ki = 6500.0 nM 5.19 Displacement of [125I]RTI-55 from human recombinant DAT expressed in HEK293 cell... 19256502
Sodium-dependent dopamine transporter IC50 = 27850.0 nM 4.55 Displacement of [3H]dopamine from human recombinant DAT expressed in HEK293 cell... 19256502

Literature References

PubMed DOI Target Context # Activities
19256502 10.1021/jm8010993 Unchecked 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
19256502 10.1021/jm8010993 Mus musculus 2
19201198 10.1016/j.bmc.2009.01.023 Unchecked 2
19256502 10.1021/jm8010993 Liver microsomes 1
19256502 10.1021/jm8010993 ADMET 1
19201198 10.1016/j.bmc.2009.01.023 Liver microsomes 1
19201198 10.1016/j.bmc.2009.01.023 ADMET 1
19201198 10.1016/j.bmc.2009.01.023 Mus musculus 1

Data from ChEMBL 36 via Core Engine