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Compound Detail

CHEMBL3323016

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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4ccncc4n3)CC2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323016
Phase Preclinical
Structure Type MOL
InChI Key VRHJRFPPAACNSV-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
3.17
ALogP
8
HBA
1
HBD
91.5
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 C24H31F3N8O
MW 504.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.99

Activity Summary

IC50 6 meas. best 9.52
Ki 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 IC50 9.52 8.5367 0.3 3
D(3) dopamine receptor
CHEMBL234
 Ki 8.1 8.1 8.0 3
D(2) dopamine receptor
CHEMBL217
 IC50 7.6 7.0967 25.0 3
D(2) dopamine receptor
CHEMBL217
 Ki 6.35 6.35 450.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor IC50 = 0.3 nM 9.52 Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... 25126833
D(3) dopamine receptor IC50 = 0.33 nM 9.48 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(3) dopamine receptor Ki = 8.0 nM 8.1 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(3) dopamine receptor Ki = 8.0 nM 8.1 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 8.0 nM 8.1 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(2) dopamine receptor IC50 = 25.0 nM 7.6 Antagonist activity against human D2LR expressed in CHO cells assessed as inhibi... 25126833
D(2) dopamine receptor IC50 = 49.0 nM 7.31 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(3) dopamine receptor IC50 = 245.0 nM 6.61 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor IC50 = 420.0 nM 6.38 Antagonist activity against human D2R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor Ki = 450.0 nM 6.35 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 450.0 nM 6.35 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 450.0 nM 6.35 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 9
25126833 10.1021/jm500801r Unchecked 4

Data from ChEMBL 36 via Core Engine