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Compound Detail

CHEMBL3323017

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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cn4nc(Cl)ccc4n3)CC2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3323017
Phase Preclinical
Structure Type MOL
InChI Key VCZAICHKRVTUHW-UHFFFAOYSA-N
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.0
MW (Da)
3.82
ALogP
8
HBA
1
HBD
91.5
PSA (Ų)
0.46
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 C24H30ClF3N8O
MW 539.01
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.94

Activity Summary

Ki 6 meas. best 8.0
IC50 4 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 IC50 9.52 7.86 0.3 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.0 7.9933 10.0 3
D(2) dopamine receptor
CHEMBL217
 IC50 7.66 6.8 22.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.18 6.18 655.0 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 Ki = 10.0 nM 8.0 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(3) dopamine receptor Ki = 10.2 nM 7.99 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 10.2 nM 7.99 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(2) dopamine receptor IC50 = 22.0 nM 7.66 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(3) dopamine receptor IC50 = 637.0 nM 6.2 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor Ki = 655.0 nM 6.18 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 655.0 nM 6.18 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 655.0 nM 6.18 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(2) dopamine receptor IC50 = 1160.0 nM 5.94 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 7
25126833 10.1021/jm500801r D(2) dopamine receptor 7
25126833 10.1021/jm500801r Unchecked 3

Data from ChEMBL 36 via Core Engine