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Compound Detail

CHEMBL3323112

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CN(C)Cc1c(C(=O)NCCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)nc2ccccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323112
Phase Preclinical
Structure Type MOL
InChI Key WMXFRQFMQHQCBJ-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 -1.95

Activity Summary

Ki 13 meas. best 8.04
IC50 2 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 IC50 8.14 8.14 7.2 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.04 7.6938 9.1 8
D(2) dopamine receptor
CHEMBL217
 Ki 7.14 6.684 72.0 5
D(2) dopamine receptor
CHEMBL217
 IC50 6.66 6.66 217.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor IC50 = 7.2 nM 8.14 Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... 25126833
D(3) dopamine receptor Ki = 9.1 nM 8.04 Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell mem... 25126833
D(3) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell ... 25126833
D(3) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [125I]IABN from human D3R E90A mutant expressed in HEK293 cell m... 25126833
D(3) dopamine receptor Ki = 19.0 nM 7.72 Displacement of [125I]IABN from human D3R E90Q mutant expressed in HEK293 cell m... 25126833
D(3) dopamine receptor Ki = 27.0 nM 7.57 Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellu... 25126833
D(3) dopamine receptor Ki = 29.0 nM 7.54 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(3) dopamine receptor Ki = 28.8 nM 7.54 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 28.8 nM 7.54 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(2) dopamine receptor Ki = 72.0 nM 7.14 Displacement of [125I]IABN from chimeric human D2 receptor possessing extracellu... 25126833
D(2) dopamine receptor Ki = 191.0 nM 6.72 Displacement of [125I]IABN from wild type human D2R expressed in HEK293 cell mem... 25126833
D(2) dopamine receptor IC50 = 217.0 nM 6.66 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(2) dopamine receptor Ki = 301.0 nM 6.52 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 301.0 nM 6.52 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 301.0 nM 6.52 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 10
25126833 10.1021/jm500801r D(2) dopamine receptor 8
25126833 10.1021/jm500801r Unchecked 2

Data from ChEMBL 36 via Core Engine