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Compound Detail

CHEMBL3323015

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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4cccnc4n3)CC2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323015
Phase Preclinical
Structure Type MOL
InChI Key RJRFHPUWQFNLFN-UHFFFAOYSA-N
2
Targets
10
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 -2.11

Activity Summary

Ki 6 meas. best 7.93
IC50 4 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 IC50 9.4 8.345 0.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.93 7.9267 11.8 3
D(2) dopamine receptor
CHEMBL217
 IC50 7.43 7.06 37.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.36 6.36 436.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor IC50 = 0.4 nM 9.4 Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... 25126833
D(3) dopamine receptor Ki = 11.8 nM 7.93 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 11.8 nM 7.93 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(2) dopamine receptor IC50 = 37.0 nM 7.43 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(3) dopamine receptor IC50 = 51.0 nM 7.29 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor IC50 = 205.0 nM 6.69 Antagonist activity against human D2R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor Ki = 436.0 nM 6.36 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 436.0 nM 6.36 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 436.0 nM 6.36 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 7
25126833 10.1021/jm500801r D(2) dopamine receptor 7
25126833 10.1021/jm500801r Unchecked 3

Data from ChEMBL 36 via Core Engine