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Compound Detail

CHEMBL3323011

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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccccc4n3)CC2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323011
Phase Preclinical
Structure Type MOL
InChI Key MGDSRFOVDPARJD-UHFFFAOYSA-N
2
Targets
19
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
3.77
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32F3N7O
MW 503.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -2.11

Activity Summary

Ki 13 meas. best 8.38
IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 IC50 9.22 8.3033 0.6 3
D(3) dopamine receptor
CHEMBL234
 Ki 8.38 8.0163 4.2 8
D(2) dopamine receptor
CHEMBL217
 IC50 6.96 6.3933 111.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.83 6.37 148.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor IC50 = 0.6 nM 9.22 Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... 25126833
D(3) dopamine receptor IC50 = 1.3 nM 8.89 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(3) dopamine receptor Ki = 4.2 nM 8.38 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(3) dopamine receptor Ki = 4.2 nM 8.38 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(3) dopamine receptor Ki = 8.4 nM 8.08 Displacement of [125I]IABN from wild type human D3R expressed in HEK293 cell mem... 25126833
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [125I]IABN from human D3R S182I mutant expressed in HEK293 cell ... 25126833
D(3) dopamine receptor Ki = 13.0 nM 7.89 Displacement of [125I]IABN from human D3R E90A mutant expressed in HEK293 cell m... 25126833
D(3) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [125I]IABN from human D3R E90Q mutant expressed in HEK293 cell m... 25126833
D(3) dopamine receptor Ki = 40.0 nM 7.4 Displacement of [125I]IABN from chimeric human D3 receptor possessing extracellu... 25126833
D(2) dopamine receptor IC50 = 111.0 nM 6.96 Antagonist activity against human D2LR expressed in CHO cells assessed as inhibi... 25126833
D(2) dopamine receptor Ki = 148.0 nM 6.83 Displacement of [125I]IABN from chimeric human D2 receptor possessing extracellu... 25126833
D(3) dopamine receptor IC50 = 157.0 nM 6.8 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor IC50 = 261.0 nM 6.58 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(2) dopamine receptor Ki = 511.0 nM 6.29 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 511.0 nM 6.29 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 511.0 nM 6.29 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(2) dopamine receptor Ki = 702.0 nM 6.15 Displacement of [125I]IABN from wild type human D2R expressed in HEK293 cell mem... 25126833
D(2) dopamine receptor IC50 = 2300.0 nM 5.64 Antagonist activity against human D2R expressed in CHO cells assessed as inhibit... 25126833

Literature References

PubMed DOI Target Context # Activities
25126833 10.1021/jm500801r D(3) dopamine receptor 15
25126833 10.1021/jm500801r D(2) dopamine receptor 11
25126833 10.1021/jm500801r Unchecked 4

Data from ChEMBL 36 via Core Engine