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Compound Detail

CHEMBL20734

NEMONAPRIDE
🧪 Phase II
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🧪 Phase II
CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20734
Name NEMONAPRIDE
Phase Phase II
Structure Type MOL
InChI Key KRVOJOCLBAAKSJ-UHFFFAOYSA-N

Known Names

Emilace Nemonaprida Nemonapride
10
Targets
35
Activities
3
Assay Types
0
PK Parameters
20
Publications
3
Known Names

Molecular Properties

387.9
MW (Da)
3.78
ALogP
4
HBA
2
HBD
53.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic
USAN Stem -pride

Extended Properties

Molecular Formula C21H26ClN3O2
MW 387.91
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.90

Activity Summary

Ki 24 meas. best 9.8
Kd 7 meas. best 11.0
IC50 4 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dopamine receptor D2 and D3
CHEMBL2111342
 Kd 11.0 10.51 0.0 2
D(2) dopamine receptor
CHEMBL339
 Kd 10.85 10.825 0.0 2
D(3) dopamine receptor
CHEMBL3138
 Kd 10.22 10.205 0.1 2
D(3) dopamine receptor
CHEMBL3138
 Ki 9.8 9.8 0.2 1
D(2) dopamine receptor
CHEMBL339
 Ki 9.8 9.8 0.2 1
D(4) dopamine receptor
CHEMBL219
 Kd 9.68 9.68 0.2 1
Unchecked
CHEMBL612545
 Ki 9.54 8.8092 0.3 12
D(2) dopamine receptor
CHEMBL339
 IC50 9.32 9.32 0.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 9.12 9.04 0.8 4
D(3) dopamine receptor
CHEMBL234
 Ki 9.07 9.0 0.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.79 8.72 1.6 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 8.14 8.14 7.2 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 IC50 7.31 7.31 49.0 1
D(4) dopamine receptor
CHEMBL219
 IC50 7.01 7.01 98.2 1
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dopamine receptor D2 and D3 Kd = 0.01 nM 11.0 Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D2 tail r... -
D(2) dopamine receptor Kd = 0.014 nM 10.85 Binding affinity to Rattus norvegicus (rat) wild type dopamine D2 receptor trans... -
D(2) dopamine receptor Kd = 0.016 nM 10.8 Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D2 tail r... -
D(3) dopamine receptor Kd = 0.06 nM 10.22 Binding affinity to Rattus norvegicus (rat) chimeric dopamine D3 trunk/D3 tail r... -
D(3) dopamine receptor Kd = 0.064 nM 10.19 Binding affinity to Rattus norvegicus (rat) wild type dopamine D3 receptor trans... -
Dopamine receptor D2 and D3 Kd = 0.095 nM 10.02 Binding affinity to Rattus norvegicus (rat) chimeric dopamine D2 trunk/D3 tail r... -
D(2) dopamine receptor Ki = 0.16 nM 9.8 Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determin... 8709107
D(3) dopamine receptor Ki = 0.16 nM 9.8 Binding affinity to rat Dopamine receptor D3 expressed in CHO cells was determin... 8709107
D(4) dopamine receptor Kd = 0.21 nM 9.68 Binding Affinity to Human Dopamine receptor D4 expressed in CHO cells was determ... 8709107
Unchecked Ki = 0.2884 nM 9.54 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 0.29 nM 9.54 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F mutant in human HEK293T ce... 29051383
Unchecked Ki = 0.3631 nM 9.44 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
Unchecked Ki = 0.38 nM 9.42 Displacement of 3H-N-Methylspiperone from DRD2 V2.61F / F3.28L mutant in human H... 29051383
D(2) dopamine receptor IC50 = 0.48 nM 9.32 Binding affinity to dopamine receptor D2 using a [3H]-spiperone binding assay in... 8809161
Unchecked Ki = 0.6026 nM 9.22 Displacement of 3H-N-Methylspiperone from DRD2 F3.28L mutant in human HEK293T ce... 29051383
Unchecked Ki = 0.61 nM 9.21 Displacement of 3H-N-Methylspiperone from DRD2 F3.28L mutant in human HEK293T ce... 29051383
D(4) dopamine receptor Ki = 0.75 nM 9.12 Displacement of [3H]-methylspiperone from dopamine D4 receptor (unknown origin) 33882273
D(4) dopamine receptor Ki = 0.86 nM 9.07 Displacement of [3H]-N-Methylspiperone from human dopamine D4 receptor expressed... 32631561
D(3) dopamine receptor Ki = 0.86 nM 9.07 Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin) 33882273
D(4) dopamine receptor Ki = 1.023 nM 8.99 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 13
6120234 10.1021/jm00142a019 Rattus norvegicus 4
29051383 10.1126/science.aan5468 D(4) dopamine receptor 4
8809161 10.1021/jm960159f Rattus norvegicus 4
- 10.1007/s00044-004-0006-x D(3) dopamine receptor 4
- 10.1007/s00044-004-0006-x Dopamine receptor D2 and D3 4
- 10.1007/s00044-004-0006-x D(2) dopamine receptor 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
37468498 10.1038/s41467-023-40064-9 Beta-1 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
29051383 10.1126/science.aan5468 D(2) dopamine receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2

Data from ChEMBL 36 via Core Engine