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

CHEMBL3289645

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
FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289645
Phase Preclinical
Structure Type MOL
InChI Key APDUBUJHUYQKMX-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.69
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.73
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 C19H22F3N3O
MW 365.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.02

Activity Summary

Ki 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL3361
 Ki 7.92 7.91 12.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.45 6.45 354.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.96 5.96 1092.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.63 5.63 2344.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(4) dopamine receptor Ki = 12.59 nM 7.9 Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assa... 24800940
D(3) dopamine receptor Ki = 355.0 nM 6.45 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(3) dopamine receptor Ki = 354.81 nM 6.45 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 1092.0 nM 5.96 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(2) dopamine receptor Ki = 1096.48 nM 5.96 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by PDSP as... 24800940
D(1A) dopamine receptor Ki = 2344.0 nM 5.63 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940
D(1A) dopamine receptor Ki = 2344.23 nM 5.63 Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay 24800940

Literature References

PubMed DOI Target Context # Activities
24800940 10.1016/j.bmc.2014.04.026 D(1A) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(2) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(3) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 D(4) dopamine receptor 2
24800940 10.1016/j.bmc.2014.04.026 Unchecked 2
24800940 10.1016/j.bmc.2014.04.026 D(1B) dopamine receptor 1

Data from ChEMBL 36 via Core Engine