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Compound Detail

CHEMBL294951

PIZOTYLINE
🧪 Phase II
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🧪 Phase II
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL294951
Name PIZOTYLINE
Phase Phase II
Structure Type MOL
InChI Key FIADGNVRKBPQEU-UHFFFAOYSA-N

Known Names

BC-105 Pizotifen Pizotifene Pizotifeno Pizotyline Sandomigran
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
6
Known Names
1
Indications

Molecular Properties

295.4
MW (Da)
4.37
ALogP
2
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1970

Extended Properties

Molecular Formula C19H21NS
MW 295.45
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.51

Indications

Migraine Disorders

ATC Classification

N02CX01
pizotifen
Level 1: NERVOUS SYSTEM
Level 2: ANALGESICS

Activity Summary

Ki 7 meas. best 8.85
IC50 5 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 8.85 8.85 1.4 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.7 8.7 2.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 8.7 8.7 2.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.62 8.62 2.4 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.12 8.12 7.5 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.6 7.6 25.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.12 7.12 75.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.73 5.73 1860.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.4 5.4 3990.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.51 4.51 30630.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.35 4.35 45020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 1.4 nM 8.85 Binding affinity to 5-HT2C receptor (unknown origin) 24189186
Muscarinic acetylcholine receptor M1 Ki = 2.0 nM 8.7 Binding affinity to muscarinic M1 receptor (unknown origin) 24189186
5-hydroxytryptamine receptor 2B Ki = 2.0 nM 8.7 Displacement of [3H]Mesulergine from human 5-HT2B receptor expressed in HEK293 c... 24189186
D(2) dopamine receptor Ki = 2.4 nM 8.62 Binding affinity to dopamine D2 receptor (unknown origin) 24189186
5-hydroxytryptamine receptor 2A Ki = 7.5 nM 8.12 Binding affinity to 5-HT2A receptor (unknown origin) 24189186
5-hydroxytryptamine receptor 7 Ki = 25.0 nM 7.6 Displacement of [3H]5-HT from human 5-HT7 receptor expressed in CHO cells by liq... 24189186
Adrenergic receptor alpha-1 Ki = 75.0 nM 7.12 Binding affinity to adrenergic alpha1 receptor (unknown origin) 24189186
Plasmodium falciparum IC50 = 1860.0 nM 5.73 DNDI: Malaria in Vitro, 72 hour -
Trypanosoma brucei rhodesiense IC50 = 3990.0 nM 5.4 DNDI: HAT in Vitro, 72 hour -
Trypanosoma cruzi IC50 = 30630.0 nM 4.51 DNDI: Chagas in Vitro, 96 hour -
NON-PROTEIN TARGET IC50 = 45020.0 nM 4.35 DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells -

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
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 5-hydroxytryptamine receptor 2A 3
20014752 10.1021/tx900326k Hepatotoxicity 3
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 3
37468498 10.1038/s41467-023-40064-9 Histamine H1 receptor 3
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL3392926 Leishmania donovani 2
37468498 10.1038/s41467-023-40064-9 Beta-2 adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
- 10.6019/CHEMBL3392926 NON-PROTEIN TARGET 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 2

Data from ChEMBL 36 via Core Engine