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

CHEMBL77867

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(OCCC2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77867
Phase Preclinical
Structure Type MOL
InChI Key QWAAKIRPIKMRGP-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
6.81
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33F2NO
MW 449.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.70

Activity Summary

Ki 3 meas. best 8.96
IC50 2 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 8.96 8.96 1.1 1
Sodium-dependent dopamine transporter
CHEMBL338
 IC50 7.78 7.78 16.7 1
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.6 7.6 25.0 1
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.26 7.26 55.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 7.17 7.17 68.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 1.1 nM 8.96 Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radiol... 12213078
Sodium-dependent dopamine transporter IC50 = 16.7 nM 7.78 Binding affinity at dopamine transporter from rat striatal membrane tissue by [3... 8576918
Sodium-dependent dopamine transporter Ki = 25.0 nM 7.6 Displacement of [3H]WIN-35428 from dopamine transporter of rat caudate putamen t... 12161139
Sodium-dependent serotonin transporter IC50 = 55.0 nM 7.26 Binding affinity at serotonin transporter from rat brain striatal membrane by [3... 8576918
Sodium-dependent serotonin transporter Ki = 68.0 nM 7.17 Binding affinity for serotonin transporter (SERT) using [125I]RTI-55 12213078

Literature References

PubMed DOI Target Context # Activities
12213078 10.1021/jm020264r Sodium-dependent serotonin transporter 2
8576918 10.1021/jm9506581 Sodium-dependent dopamine transporter 1
8576918 10.1021/jm9506581 Sodium-dependent serotonin transporter 1
8576918 10.1021/jm9506581 Monoamine transporters; serotonin & dopamine 1
12161139 10.1016/s0960-894x(02)00464-x Sodium-dependent dopamine transporter 1
12213078 10.1021/jm020264r Sodium-dependent dopamine transporter 1

Data from ChEMBL 36 via Core Engine