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Compound Detail

CHEMBL5400528

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CN(C)C(=O)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400528
Phase Preclinical
Structure Type MOL
InChI Key YEDLOLJNNJYOJS-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.90
ALogP
3
HBA
0
HBD
30.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H30Cl2N4O
MW 413.39
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -1.65

Activity Summary

EC50 6 meas. best 8.4
Ki 2 meas. best 8.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.99 8.99 1.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.4 8.165 4.0 4
D(3) dopamine receptor
CHEMBL234
 EC50 8.22 8.22 6.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.69 7.69 20.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.02 nM 8.99 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor EC50 = 3.981 nM 8.4 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 3.97 nM 8.4 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(3) dopamine receptor EC50 = 6.026 nM 8.22 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(3) dopamine receptor EC50 = 6.07 nM 8.22 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(2) dopamine receptor EC50 = 11.75 nM 7.93 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 11.86 nM 7.93 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor Ki = 20.5 nM 7.69 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568

Literature References

PubMed DOI Target Context # Activities
36661568 10.1021/acs.jmedchem.2c01624 D(2) dopamine receptor 7
36661568 10.1021/acs.jmedchem.2c01624 D(3) dopamine receptor 4
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 1

Data from ChEMBL 36 via Core Engine