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Compound Detail

CHEMBL285802

ZOTEPINE
🧪 Phase II
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🧪 Phase II
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL285802
Name ZOTEPINE
Phase Phase II
Structure Type MOL
InChI Key HDOZVRUNCMBHFH-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Nipolept Setous Zoleptil 100 Zoleptil 25 Zoleptil 50 Zotepin Zotepina Zotepine
12
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
8
Known Names
1
Indications

Molecular Properties

331.9
MW (Da)
4.88
ALogP
3
HBA
0
HBD
12.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -pine

Extended Properties

Molecular Formula C18H18ClNOS
MW 331.87
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.77

Indications

Psychotic Disorders

ATC Classification

N05AX11
zotepine
Level 1: NERVOUS SYSTEM
Level 2: PSYCHOLEPTICS

Activity Summary

Ki 19 meas. best 9.3
IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.3 8.97 0.5 3
Histamine H1 receptor
CHEMBL231
 Ki 9.21 8.84 0.6 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.54 8.54 2.9 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 8.47 8.47 3.4 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.19 7.995 6.4 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.96 7.925 11.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 7.54 7.31 29.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.41 7.41 39.0 2
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 6.75 6.385 180.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.48 6.48 330.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.26 6.26 550.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.22 6.22 602.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 0.5 nM 9.3 Antagonist activity at 5HT2A receptor 19836247
Histamine H1 receptor Ki = 0.62 nM 9.21 Binding affinity towards human H1 receptor 11170639
5-hydroxytryptamine receptor 2A Ki = 0.91 nM 9.04 Binding affinity towards human serotonin 5-hydroxytryptamine 2A receptor 14998318
5-hydroxytryptamine receptor 2A Ki = 2.7 nM 8.57 Binding affinity for human 5-hydroxytryptamine 2A receptor 11170639
5-hydroxytryptamine receptor 2C Ki = 2.9 nM 8.54 Binding affinity towards human serotonin 5-hydroxytryptamine 2C receptor 14998318
Adrenergic receptor alpha-1 Ki = 3.4 nM 8.47 Binding affinity towards human alpha-1 adrenergic receptor 14998318
Histamine H1 receptor Ki = 3.4 nM 8.47 Binding affinity towards human histamine H1 receptor 14998318
D(3) dopamine receptor Ki = 6.4 nM 8.19 Binding affinity towards human dopamine receptor D3 11170639
D(2) dopamine receptor Ki = 11.0 nM 7.96 Binding affinity towards human D2 dopamine receptor. 11170639
D(2) dopamine receptor Ki = 13.0 nM 7.89 Binding affinity towards human Dopamine receptor D2 14998318
D(3) dopamine receptor Ki = 16.0 nM 7.8 Binding affinity towards human Dopamine receptor D3 14998318
D(1A) dopamine receptor Ki = 29.0 nM 7.54 Binding affinity against dopamine receptor D1 11170639
D(4) dopamine receptor Ki = 39.0 nM 7.41 Binding affinity towards human dopamine-4.2 receptor 14998318
D(4) dopamine receptor Ki = 39.0 nM 7.41 Binding affinity towards human dopamine receptor D4 11170639
D(1A) dopamine receptor Ki = 84.0 nM 7.08 Binding affinity towards human Dopamine receptor D1 14998318
Adrenergic receptor alpha-2 Ki = 180.0 nM 6.75 Binding affinity towards human alpha-2 adrenergic receptor 11170639
5-hydroxytryptamine receptor 1A Ki = 330.0 nM 6.48 Binding affinity towards human 5-hydroxytryptamine 1 receptor 11170639
Muscarinic acetylcholine receptor M4 Ki = 550.0 nM 6.26 Binding affinity towards human muscarinic receptor 14998318
Histone deacetylase 6 IC50 = 602.4 nM 6.22 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Adrenergic receptor alpha-2 Ki = 960.0 nM 6.02 Binding affinity towards human alpha-2 adrenergic receptor 14998318

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 5
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 4
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 3
37468498 10.1038/s41467-023-40064-9 Glucocorticoid receptor 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 3
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Estrogen receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 3
37468498 10.1038/s41467-023-40064-9 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine