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

CHEMBL5431103

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)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431103
Phase Preclinical
Structure Type MOL
InChI Key NOSXOCMQQISHPL-IYARVYRRSA-N
8
Targets
16
Activities
3
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
4.22
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.66
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 -1.57

Activity Summary

Ki 8 meas. best 9.85
EC50 6 meas. best 8.8
IC50 2 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.85 9.85 0.1 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.83 8.83 1.5 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.8 8.8 1.6 2
D(2) dopamine receptor
CHEMBL217
 EC50 8.77 8.71 1.7 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.54 8.54 2.9 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.34 8.34 4.6 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.22 8.22 6.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.27 7.27 54.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.6 6.6 252.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.12 6.12 756.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.34 5.34 4600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.14 nM 9.85 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
5-hydroxytryptamine receptor 2B Ki = 1.47 nM 8.83 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
D(3) dopamine receptor EC50 = 1.585 nM 8.8 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(3) dopamine receptor EC50 = 1.6 nM 8.8 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(2) dopamine receptor EC50 = 1.698 nM 8.77 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 1.7 nM 8.77 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 2.239 nM 8.65 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 2.26 nM 8.65 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor Ki = 2.85 nM 8.54 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
D(3) dopamine receptor IC50 = 4.571 nM 8.34 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 4.62 nM 8.34 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
5-hydroxytryptamine receptor 1A Ki = 6.0 nM 8.22 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
5-hydroxytryptamine receptor 2A Ki = 54.0 nM 7.27 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 2C Ki = 252.0 nM 6.6 Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti... 36661568
D(4) dopamine receptor Ki = 756.0 nM 6.12 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 36661568
D(1A) dopamine receptor Ki = 4600.0 nM 5.34 Displacement of [3H]-SCH23390 from D1 receptor in HEK293 cell membranes by scint... 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 3
36661568 10.1021/acs.jmedchem.2c01624 D(1A) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 D(4) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 1A 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2A 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2B 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2C 1
36661568 10.1021/acs.jmedchem.2c01624 ADMET 1

Data from ChEMBL 36 via Core Engine