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Compound Detail

CHEMBL5434229

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COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5434229
Phase Preclinical
Structure Type MOL
InChI Key UUBRCCCOMNXSPK-IYARVYRRSA-N
7
Targets
11
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
3.32
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H33F3N4O2
MW 442.53
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness -1.80

Activity Summary

Ki 7 meas. best 8.97
EC50 2 meas. best 7.57
IC50 2 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.97 8.97 1.1 1
D(3) dopamine receptor
CHEMBL234
 IC50 8.49 8.49 3.2 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.02 8.02 9.6 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.95 7.95 11.3 1
D(2) dopamine receptor
CHEMBL217
 EC50 7.57 7.57 26.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.9 6.9 127.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.6 5.6 2520.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.5 5.5 3170.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.36 5.36 4420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.06 nM 8.97 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
D(3) dopamine receptor IC50 = 3.236 nM 8.49 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 3.21 nM 8.49 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
5-hydroxytryptamine receptor 1A Ki = 9.6 nM 8.02 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
5-hydroxytryptamine receptor 2B Ki = 11.3 nM 7.95 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
D(2) dopamine receptor EC50 = 26.92 nM 7.57 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor EC50 = 27.12 nM 7.57 Partial agonist activity at D2 receptor in HEK293T cells assessed as G beta-gamm... 36661568
D(2) dopamine receptor Ki = 127.0 nM 6.9 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
D(4) dopamine receptor Ki = 2520.0 nM 5.6 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 36661568
5-hydroxytryptamine receptor 2C Ki = 3170.0 nM 5.5 Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 2A Ki = 4420.0 nM 5.36 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568

Literature References

PubMed DOI Target Context # Activities
36661568 10.1021/acs.jmedchem.2c01624 D(2) dopamine receptor 4
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