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Compound Detail

CHEMBL267932

MESPIPERONE
🧪 Phase II
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🧪 Phase II
CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267932
Name MESPIPERONE
Phase Phase II
Structure Type MOL
InChI Key QHJLPOSPWKZACG-UHFFFAOYSA-N

Known Names

3-n-methylspiperone N-methylspiroperidol
9
Targets
45
Activities
3
Assay Types
0
PK Parameters
16
Publications
2
Known Names

Molecular Properties

409.5
MW (Da)
3.56
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -perone
USAN Year 1997

Extended Properties

Molecular Formula C24H28FN3O2
MW 409.51
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

Ki 22 meas. best 9.93
Kd 20 meas. best 10.15
IC50 3 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Kd 10.15 10.1 0.1 3
D(2) dopamine receptor
CHEMBL339
 Kd 10.01 10.01 0.1 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.93 9.93 0.1 1
Unchecked
CHEMBL612545
 Kd 9.9 9.3192 0.1 12
D(2) dopamine receptor
CHEMBL217
 Ki 9.88 9.52 0.1 3
D(2) dopamine receptor
CHEMBL339
 IC50 9.64 9.64 0.2 1
D(3) dopamine receptor
CHEMBL234
 Ki 9.58 9.58 0.3 1
D(4) dopamine receptor
CHEMBL219
 Kd 9.32 8.9225 0.5 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 9.3 9.3 0.5 1
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 Ki 9.26 9.26 0.6 1
Unchecked
CHEMBL612545
 Ki 9.24 8.7642 0.6 12
Serotonin 2 (5-HT2) receptor
CHEMBL2093870
 IC50 8.89 8.89 1.3 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.85 8.835 1.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.06 8.06 8.8 1
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 8.0 8.0 10.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Kd = 0.07 nM 10.15 Binding affinity to DRD2 in human HEK293T cells membrane assessed as dissociatio... 29051383
D(2) dopamine receptor Kd = 0.07244 nM 10.14 Binding affinity to DRD2 in human HEK293T cells membrane assessed as dissociatio... 29051383
D(2) dopamine receptor Kd = 0.097 nM 10.01 Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal ... 2136916
D(2) dopamine receptor Kd = 0.097 nM 10.01 Affinity constant of compound was evaluated in human brain 2966245
D(2) dopamine receptor Ki = 0.118 nM 9.93 Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone 1531364
Unchecked Kd = 0.1259 nM 9.9 Binding affinity to DRD2 V2.61F / F3.28L mutant in human HEK293T cells membrane ... 29051383
Unchecked Kd = 0.13 nM 9.89 Binding affinity to DRD2 V2.61F / F3.28L mutant in human HEK293T cells membrane ... 29051383
D(2) dopamine receptor Ki = 0.133 nM 9.88 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed ... 24848155
Unchecked Kd = 0.1549 nM 9.81 Binding affinity to DRD2 V2.61F mutant in human HEK293T cells membrane assessed ... 29051383
Unchecked Kd = 0.16 nM 9.8 Binding affinity to DRD2 V2.61F mutant in human HEK293T cells membrane assessed ... 29051383
D(2) dopamine receptor IC50 = 0.23 nM 9.64 Displacement of [3H]-spiperone from rat striatum D2 receptor 35939391
D(3) dopamine receptor Ki = 0.265 nM 9.58 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed ... 24848155
Unchecked Kd = 0.4467 nM 9.35 Binding affinity to DRD4 F2.61V / L3.28F mutant in human HEK293T cells membrane ... 29051383
D(2) dopamine receptor Ki = 0.46 nM 9.34 Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane a... 29051383
D(2) dopamine receptor Ki = 0.4571 nM 9.34 Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor Kd = 0.48 nM 9.32 Binding affinity to DRD4 in human HEK293T cells membrane assessed as dissociatio... 29051383
D(4) dopamine receptor Kd = 0.4786 nM 9.32 Binding affinity to DRD4 in human HEK293T cells membrane assessed as dissociatio... 29051383
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 Binding affinity to rat frontal cortex homogenate 5-HT2A by ketanserin assay 35939391
Unchecked Kd = 0.52 nM 9.28 Binding affinity to DRD4 F2.61V / L3.28F mutant in human HEK293T cells membrane ... 29051383
Unchecked Kd = 0.537 nM 9.27 Binding affinity to DRD4 F2.61V mutant in human HEK293T cells membrane assessed ... 29051383

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 24
29051383 10.1126/science.aan5468 D(4) dopamine receptor 6
29051383 10.1126/science.aan5468 D(2) dopamine receptor 4
2966245 10.1021/jm00400a027 D(2) dopamine receptor 2
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 2A 2
1531364 10.1021/jm00081a002 D(2) dopamine receptor 1
1531364 10.1021/jm00081a002 Serotonin 2 (5-HT2) receptor 1
1531364 10.1021/jm00081a002 Unchecked 1
2136916 10.1021/jm00163a029 D(2) dopamine receptor 1
2136916 10.1021/jm00163a029 ADMET 1
24848155 10.1021/jm401798r D(3) dopamine receptor 1
24848155 10.1021/jm401798r D(2) dopamine receptor 1
24848155 10.1021/jm401798r Unchecked 1
35939391 10.1021/acs.jmedchem.2c00633 D(2) dopamine receptor 1
35939391 10.1021/acs.jmedchem.2c00633 Serotonin 2 (5-HT2) receptor 1
35939391 10.1021/acs.jmedchem.2c00633 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine