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Compound Detail

CHEMBL5403268

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COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(OC)c3F)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403268
Phase Preclinical
Structure Type MOL
InChI Key SVPFZRJDQVOOKQ-WGSAOQKQSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.06
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H36FN3O3
MW 421.56
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.36

Activity Summary

EC50 6 meas. best 9.13
Ki 5 meas. best 8.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.13 8.5425 0.7 4
D(3) dopamine receptor
CHEMBL234
 Ki 8.88 8.88 1.3 1
D(3) dopamine receptor
CHEMBL234
 EC50 8.54 8.54 2.9 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.53 7.53 29.6 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.16 7.16 69.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.32 6.32 479.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.13 6.13 734.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.7413 nM 9.13 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 0.75 nM 9.12 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(3) dopamine receptor Ki = 1.31 nM 8.88 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(3) dopamine receptor EC50 = 2.884 nM 8.54 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(3) dopamine receptor EC50 = 2.87 nM 8.54 Agonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma releas... 36661568
D(2) dopamine receptor EC50 = 10.96 nM 7.96 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
D(2) dopamine receptor EC50 = 11.02 nM 7.96 Partial agonist activity at D2LR-Nluc in HEK293T cells assessed as mGsi-Venus re... 36661568
5-hydroxytryptamine receptor 2B Ki = 29.6 nM 7.53 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 1A Ki = 69.9 nM 7.16 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
D(2) dopamine receptor Ki = 479.0 nM 6.32 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
D(4) dopamine receptor Ki = 734.0 nM 6.13 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 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
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