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Compound Detail

CHEMBL137020

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Fc1ccc(C(OCCC2CCN(Cc3cc4ccccc4s3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137020
Phase Preclinical
Structure Type MOL
InChI Key IBKOZXQELVZJBY-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
7.59
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F2NOS
MW 477.62
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

Ki 4 meas. best 8.79
IC50 3 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.79 8.79 1.6 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.79 8.79 1.6 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.92 7.92 11.9 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.61 6.61 246.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.61 6.61 246.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 IC50 6.58 6.58 260.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 5.98 5.98 1037.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.61 nM 8.79 Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radiol... 12213078
Sodium-dependent dopamine transporter Ki = 1.61 nM 8.79 Displacement of [125I]RTI55 from DAT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 11.9 nM 7.92 Compound was tested for the inhibition of dopamine (DA) reuptake 12213078
Sodium-dependent serotonin transporter Ki = 246.0 nM 6.61 Binding affinity for serotonin transporter (SERT) using [125I]RTI-55 12213078
Sodium-dependent serotonin transporter Ki = 246.0 nM 6.61 Displacement of [125I]RTI55 from SERT in rat brain synaptosomes 17127069
Sodium-dependent noradrenaline transporter IC50 = 260.0 nM 6.58 Compound was tested for the inhibition of norepinephrine (NE) reuptake 12213078
Sodium-dependent serotonin transporter IC50 = 1037.0 nM 5.98 Compound was tested for the inhibition of serotonin (5-HT) reuptake 12213078

Literature References

PubMed DOI Target Context # Activities
12213078 10.1021/jm020264r Sodium-dependent serotonin transporter 4
12213078 10.1021/jm020264r Sodium-dependent dopamine transporter 2
12213078 10.1021/jm020264r Sodium-dependent noradrenaline transporter 2
17127069 10.1016/j.bmc.2006.09.070 Sodium-dependent dopamine transporter 1
17127069 10.1016/j.bmc.2006.09.070 Sodium-dependent serotonin transporter 1
17127069 10.1016/j.bmc.2006.09.070 Unchecked 1

Data from ChEMBL 36 via Core Engine