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Compound Detail

CHEMBL5436641

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O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1)c1ccnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5436641
Phase Preclinical
Structure Type MOL
InChI Key FWGBSERBTNODSZ-MEMLXQNLSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

511.6
MW (Da)
5.15
ALogP
5
HBA
1
HBD
61.4
PSA (Ų)
0.50
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32F3N5O
MW 511.59
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.59

Activity Summary

Ki 7 meas. best 9.0
IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.0 9.0 1.0 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.73 7.73 18.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.65 7.65 22.3 1
D(3) dopamine receptor
CHEMBL234
 IC50 7.47 7.47 33.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.79 6.79 162.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.84 5.84 1450.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.75 5.75 1790.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.0 nM 9.0 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
5-hydroxytryptamine receptor 2B Ki = 18.8 nM 7.73 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
5-hydroxytryptamine receptor 1A Ki = 22.3 nM 7.65 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
D(3) dopamine receptor IC50 = 33.88 nM 7.47 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(3) dopamine receptor IC50 = 33.63 nM 7.47 Antagonist activity at D3 receptor in HEK293T cells assessed as G beta-gamma rel... 36661568
D(2) dopamine receptor Ki = 162.0 nM 6.79 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
5-hydroxytryptamine receptor 2A Ki = 1450.0 nM 5.84 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568
D(4) dopamine receptor Ki = 1790.0 nM 5.75 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 36661568
5-hydroxytryptamine receptor 2C Ki = 5800.0 nM 5.24 Displacement of [3H]-5-HT from 5HT2C 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