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Compound Detail

CHEMBL5438081

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COCCC(=O)N1CCC(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438081
Phase Preclinical
Structure Type MOL
InChI Key ZWPVOADZQCQUKW-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.17
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33Cl2N3O2
MW 442.43
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

EC50 6 meas. best 8.0
IC50 2 meas. best 7.89
Ki 2 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.02 9.02 1.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.0 7.98 9.9 4
D(3) dopamine receptor
CHEMBL234
 IC50 7.89 7.89 12.9 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.8 7.795 15.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.71 7.71 19.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.96 nM 9.02 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor EC50 = 10.0 nM 8.0 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 9.92 nM 8.0 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 10.96 nM 7.96 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 10.89 nM 7.96 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(3) dopamine receptor IC50 = 12.88 nM 7.89 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 12.93 nM 7.89 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor EC50 = 15.85 nM 7.8 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(3) dopamine receptor EC50 = 16.02 nM 7.79 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(2) dopamine receptor Ki = 19.4 nM 7.71 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 6
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 1

Data from ChEMBL 36 via Core Engine