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

CHEMBL5437660

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
CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(=O)NC)CC3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5437660
Phase Preclinical
Structure Type MOL
InChI Key IXCPWQZWEFUJGL-WGSAOQKQSA-N
8
Targets
14
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

437.0
MW (Da)
3.91
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37ClN4O2
MW 437.03
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.18

Activity Summary

Ki 8 meas. best 9.19
EC50 4 meas. best 8.3
IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.19 9.19 0.6 1
D(2) dopamine receptor
CHEMBL217
 EC50 8.3 8.225 5.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.24 8.24 5.8 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.21 8.21 6.2 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.7 7.7 19.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.26 7.26 54.9 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.79 6.79 162.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.68 6.68 207.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.87 5.87 1346.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.64 nM 9.19 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(2) dopamine receptor EC50 = 5.012 nM 8.3 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 5.0 nM 8.3 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor Ki = 5.8 nM 8.24 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
5-hydroxytryptamine receptor 2B Ki = 6.2 nM 8.21 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
D(2) dopamine receptor EC50 = 7.079 nM 8.15 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 7.08 nM 8.15 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(3) dopamine receptor IC50 = 19.95 nM 7.7 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 19.85 nM 7.7 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
5-hydroxytryptamine receptor 1A Ki = 54.9 nM 7.26 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
5-hydroxytryptamine receptor 2C Ki = 162.0 nM 6.79 Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 2A Ki = 207.0 nM 6.68 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568
D(4) dopamine receptor Ki = 1346.0 nM 5.87 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 36661568
D(1A) dopamine receptor Ki = 8000.0 nM 5.1 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 3
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 1
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

Data from ChEMBL 36 via Core Engine