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

CHEMBL3323114

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
CN(C)Cc1cccc2nc(C(=O)NCCCCN3CCN(c4cc(C(F)(F)F)nc(C(C)(C)C)n4)CC3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323114
Phase Preclinical
Structure Type MOL
InChI Key JUJJUAKPUFHLKF-UHFFFAOYSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
3.83
ALogP
8
HBA
1
HBD
81.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39F3N8O
MW 560.67
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.87

Activity Summary

Ki 13 meas. best 7.92
IC50 2 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.92 7.6638 12.0 8
D(3) dopamine receptor
CHEMBL234
 IC50 7.54 7.54 29.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.75 6.59 176.0 5
D(2) dopamine receptor
CHEMBL217
 IC50 6.55 6.55 281.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [125I]IABN from human D3R E90A mutant expressed in HEK293 cell m... 25126833
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [125I]IABN from human D3R E90Q mutant expressed in HEK293 cell m... 25126833
D(3) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell mem... 25126833
D(3) dopamine receptor Ki = 24.0 nM 7.62 Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell ... 25126833
D(3) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(3) dopamine receptor Ki = 27.3 nM 7.56 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 27.3 nM 7.56 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(3) dopamine receptor IC50 = 29.0 nM 7.54 Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... 25126833
D(3) dopamine receptor Ki = 44.0 nM 7.36 Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellu... 25126833
D(2) dopamine receptor Ki = 176.0 nM 6.75 Displacement of [125I]IABN from chimeric human D2 receptor possessing extracellu... 25126833
D(2) dopamine receptor Ki = 245.0 nM 6.61 Displacement of [125I]IABN from wild type human D2R expressed in HEK293 cell mem... 25126833
D(2) dopamine receptor IC50 = 281.0 nM 6.55 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(2) dopamine receptor Ki = 298.0 nM 6.53 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 298.0 nM 6.53 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 298.0 nM 6.53 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -

Literature References

PubMed DOI Target Context # Activities
25126833 10.1021/jm500801r D(3) dopamine receptor 9
25126833 10.1021/jm500801r D(2) dopamine receptor 6
25126833 10.1021/jm500801r Unchecked 2

Data from ChEMBL 36 via Core Engine