Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL164270

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Fc1ccc(C(OCCN2CCN(Cc3cc4ccccc4o3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164270
Phase Preclinical
Structure Type MOL
InChI Key SBTDJHOMUMWMRI-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
5.63
ALogP
4
HBA
0
HBD
28.9
PSA (Ų)
0.34
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 C28H28F2N2O2
MW 462.54
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.89

Activity Summary

IC50 6 meas. best 8.19
Ki 2 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 8.19 7.54 6.4 5
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 8.19 8.19 6.4 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 6.54 6.54 286.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 6.54 6.54 286.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter IC50 = 6.4 nM 8.19 Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m... 9057857
Sodium-dependent dopamine transporter Ki = 6.4 nM 8.19 Displacement of [125I]RTI55 from DAT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 12.3 nM 7.91 Reuptake inhibition was determined at the dopamine transporter labeled with radi... 9057857
Sodium-dependent dopamine transporter IC50 = 17.8 nM 7.75 Binding affinity was determined at the dopamine transporter labeled with radioli... 9057857
Sodium-dependent dopamine transporter IC50 = 18.6 nM 7.73 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... 9057857
Sodium-dependent serotonin transporter IC50 = 286.0 nM 6.54 Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ... 9057857
Sodium-dependent serotonin transporter Ki = 286.0 nM 6.54 Displacement of [125I]RTI55 from SERT in rat brain synaptosomes 17127069
Sodium-dependent dopamine transporter IC50 = 767.0 nM 6.12 Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... 9057857

Literature References

PubMed DOI Target Context # Activities
9057857 10.1021/jm9606599 Sodium-dependent dopamine transporter 6
9057857 10.1021/jm9606599 Monoamine transporters; serotonin & dopamine 2
9057857 10.1021/jm9606599 Sodium-dependent serotonin transporter 1
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