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

CHEMBL5435745

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

Basic Information

ChEMBL ID CHEMBL5435745
Phase Preclinical
Structure Type MOL
InChI Key QHLKQPDXOAFUSN-UHFFFAOYSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.78
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31Cl2N3O2
MW 428.40
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

EC50 6 meas. best 8.2
IC50 2 meas. best 7.92
Ki 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.46 8.46 3.5 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.2 7.93 6.3 4
D(3) dopamine receptor
CHEMBL234
 IC50 7.92 7.92 12.0 2
D(3) dopamine receptor
CHEMBL234
 EC50 7.7 7.7 19.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.07 7.07 86.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.5 nM 8.46 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor EC50 = 6.31 nM 8.2 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 6.28 nM 8.2 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(3) dopamine receptor IC50 = 12.02 nM 7.92 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 12.12 nM 7.92 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor EC50 = 19.95 nM 7.7 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(3) dopamine receptor EC50 = 19.91 nM 7.7 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(2) dopamine receptor EC50 = 21.88 nM 7.66 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 21.85 nM 7.66 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor Ki = 86.0 nM 7.07 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