Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3322998

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(NCCCCN1CCN(c2ccnc3ccccc23)CC1)c1cn2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3322998
Phase Preclinical
Structure Type MOL
InChI Key OWKWAFZWCZQWNM-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.21
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O
MW 428.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.97

Activity Summary

Ki 6 meas. best 7.7
IC50 3 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.7 7.6933 20.0 3
D(3) dopamine receptor
CHEMBL234
 IC50 7.28 7.1 52.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 6.79 6.79 161.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.24 6.24 572.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 20.0 nM 7.7 Displacement of [125I]IABN from human D3R expressed in HEK293 cell membranes by ... 25126833
D(3) dopamine receptor Ki = 20.5 nM 7.69 Binding Assay: The affinities of the target compounds were determined using radi... -
D(3) dopamine receptor Ki = 20.5 nM 7.69 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -
D(3) dopamine receptor IC50 = 52.0 nM 7.28 Antagonist activity against D3R in human U2OS cells assessed as inhibition of (+... 25126833
D(3) dopamine receptor IC50 = 120.0 nM 6.92 Antagonist activity against human D3R expressed in CHO cells assessed as inhibit... 25126833
D(2) dopamine receptor IC50 = 161.0 nM 6.79 Antagonist activity against human D2LR expressed in CHOK1 cells assessed as inhi... 25126833
D(2) dopamine receptor Ki = 572.0 nM 6.24 Displacement of [125I]IABN from human D2LR expressed in HEK293 cell membranes by... 25126833
D(2) dopamine receptor Ki = 572.0 nM 6.24 Binding Assay: The affinities of the target compounds were determined using radi... -
D(2) dopamine receptor Ki = 572.0 nM 6.24 Radioligand Binding Assay: Stably transfected HEK cells expressing the human D2-... -

Literature References

PubMed DOI Target Context # Activities
25126833 10.1021/jm500801r D(2) dopamine receptor 7
25126833 10.1021/jm500801r D(3) dopamine receptor 7
25126833 10.1021/jm500801r Unchecked 2

Data from ChEMBL 36 via Core Engine