UCSF

ZINC01530695

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 25 Yes

Popular Name: Thioridazine Hydrochloride Thioridazine Hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1257-76-7; 130-61-0 , 130-61-0 , 130-61-0, 50-52-2 , 130-61-0, 50-52-2 [thioridazine] , 50-52-2 , [130-61-0] , [50-52-2]

Other Names:

(+-)-Thioridazine

10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine

10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine monohydrochloride; 10-(2-(1-Methyl-2-piperidyl)ethyl)-2-methylthiophenothiazine hydrochloride; 10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-, monohydrochloride; 2-Met

10-(2-(1-Methylpiperidin-2-yl)ethyl)-2-(methylthio)-10H-phenothiazine

10-[2-(1-Methyl-2-piperidyl)ethyl]-2-(methylthio)-10H-phenothiazinehydrochloride

10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine

10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfanyl-phenothiazine; 2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine; 3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine; Thioridazin

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylthio)-10H-phenothiazine

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine

10H-Phenothiazine, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-

10H-Phenothiazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-(methylthio)-

130-61-0; D00798; Mellaril (TN); Thioridazine hydrochloride (JP16/USP)

130-61-0; Prestwick_437; Thioridazine hydrochloride

2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine

2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride; Mallorol; Thioridazine Hcl; Thioridazine chloride

3-Methylmercapto-N-(2'-(N-methyl-2-piperidyl)ethyl)phenothiazine

50-52-2

57129-06-3

AB00053553

AC1L1KDN

AI3-51923

Aldazine

Aldazine; Meleril; Mellaril; Mellaril Hydrochloride; Mellerette; Melleretten; Melleril; Orsanil; Ridazin; Ridazine; Sonapax Hydrochloride

BAN

Biomol-NT_000017

BPBio1_000325

BPBio1_001175

BSPBio_000295

BSPBio_002030

C21H26N2S2

CHEBI:48564; CHEBI:9567

CHEBI:9566

CHEMBL479

CID5452

cMAP_000015

CPD000058380; SAM002564240; THIORIDAZINE HYDROCHLORIDE

D00373

DAP000476

DB00679

DivK1c_000066

dl-Thioridazine

EINECS 200-044-2

FDA

HMS2090J04

HSDB 3189

IDI1_000066

INN

JAN

JAN)

KBio1_000066

KBio2_001546

KBio2_002308

KBio2_004114

KBio2_004876

KBio2_006682

KBio2_007444

KBio3_001530

KBio3_002788

KBioGR_000791

KBioGR_002308

KBioSS_001546

KBioSS_002310

L001321

LS-105605

Mallorol

Mallorol; Malloryl; Meleril; Mellaril; Mellaril-S; Mellerets; Mellerette; Melleril; Orsanil; Sonapax

Malloryl

Meleril

Mellaril

Mellaril (*Hydrochloride*)

Mellaril Hydrochloride

Mellaril-S

Mellaril-S (TN)

Mellarit

Mellerets

Mellerette

Melleretten

Melleril

Melleril (liquid)

Melleryl

Metlaril

MFCD00012655

MFCD00242875

N/A

NCGC00016059-10

NCGC00089809-02

NCGC00089809-03

NINDS_000066

Novoridazine

Orsanil

Phenothiazine, 10-((1-methyl-2-piperidyl)ethyl)-2-(methylthio)-

Phenothiazine, 10-[2-(1-methyl-2-piperidyl)ethyl]-2-(methylthio)-

Prestwick0_000078

Prestwick1_000078

Prestwick2_000078

Prestwick3_000078

QA-8415

Ridazin

Ridazine

Sonapax

Sonapax Hydrochloride

SPBio_001483

SPBio_002216

Spectrum2_001332

Spectrum3_000585

Spectrum4_000356

Spectrum5_001062

Spectrum_001066

Stalleril

Thioridazin

Thioridazin;Thioridazine Chloride

Thioridazine

Thioridazine (BAN

Thioridazine (FDA

Thioridazine (hydrochloride)

Thioridazine (USP/INN)

Thioridazine Chloride

Thioridazine HCl

Thioridazine Hcl Intensol

Thioridazine prolongatum

Thioridazine [USAN:INN:BAN]

Thioridazine, Prolongatum

thioridazine; thioridazinum; tioridazina

Thioridazine;Mellaril

Thioridazinum

Thioridazinum [INN-Latin]

Thioxidazine

Thoridazine Hydrochloride

Tioridazin

Tioridazina

Tioridazina [INN-Spanish]

TP-21

UNII-N3D6TG58NI

USAN

USP

USP)

USP); Thioridazine HCl (FDA

USP); Thioridazine Hydrochloride (JAN

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.68 13.58 -41.39 1 2 1 9 371.595 4 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 8.55e-04 g/l DrugBank-approved
therap antipsychotic MicroSource Spectrum
Therapy Dopamine receptor antagonist; Ca2+ channel antagonist; antipsychotic SMDC Iconix
Patent Database Links EP1547650; EP1621198; EP1627639; EP1712225; EP1815846; EP1829527; EP1829528; EP1829534; EP1844769; EP1884243; EP1946777; EP1990639; US2004142904; US2005009870; US2005014786; US2005070552; US2005080075; US2005080087; US2006166974; US2006199798; US200718397 ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : T-8532; NCC_SUPPLIER_SAMPLE_COMMENTS : WHITE POWDER; 1 hydrogen chloride NIH Clinical Collection via PubChem
Target Others Selleck Chemicals
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: T-8532; SALT: 1 hydrogen chloride; SUPPLIER_COMMENTS: WHITE POWDER NIH Clinical Collection via PubChem
Indications schizophrenia KeyOrganics Bioactives
Patent Database Links US2007185018; US2007212428 ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT1A-1-E Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1B-1-E Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1D-1-E Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT1F-1-E Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 8700 0.28 Binding ≤ 10μM
5HT2A-1-E Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT2B-2-E Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT2C-2-E Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic Eukaryotes 60 0.40 Binding ≤ 10μM
5HT7R-1-E Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic Eukaryotes 70 0.40 Binding ≤ 10μM
ADA2A-1-E Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
ADA2B-1-E Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
ADA2C-1-E Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 1300 0.33 Binding ≤ 10μM
DRD1-1-E Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD3-1-E Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD4-3-E Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
DRD5-1-E Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
HRH1-1-E Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic Eukaryotes 99 0.39 Binding ≤ 10μM
KCNH2-2-E HERG (cluster #2 Of 5), Eukaryotic Eukaryotes 95 0.39 Binding ≤ 10μM
SCN1A-1-E Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN2A-1-E Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN3A-1-E Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
SCN8A-1-E Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 6500 0.29 Binding ≤ 10μM
KCNH2-1-E HERG (cluster #1 Of 2), Eukaryotic Eukaryotes 36 0.42 Functional ≤ 10μM
SGMR1-1-E Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 750 0.34 Functional ≤ 10μM
DRD2-14-E Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic Eukaryotes 85 0.40 Binding ≤ 10μM
PDR5-1-F Pleiotropic ABC Efflux Transporter Of Multiple Drugs (cluster #1 Of 1), Fungal Fungi 1300 0.33 Binding ≤ 10μM
Z104303-1-O Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other Other 2 0.49 Binding ≤ 10μM
Z104304-1-O Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other Other 65 0.40 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 5012 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104304 Z104304 Adrenergic Receptor Alpha-1 17 0.44 Binding ≤ 1μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 17.3 0.43 Binding ≤ 1μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 27 0.42 Binding ≤ 1μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2.8 0.48 Binding ≤ 1μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 85 0.40 Binding ≤ 1μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 85 0.40 Binding ≤ 1μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 85 0.40 Binding ≤ 1μM
KCNH2_HUMAN Q12809 HERG, Human 191 0.38 Binding ≤ 1μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 99 0.39 Binding ≤ 1μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 106 0.39 Binding ≤ 1μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 18 0.43 Binding ≤ 1μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 18 0.43 Binding ≤ 1μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 18 0.43 Binding ≤ 1μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 70 0.40 Binding ≤ 1μM
Z104304 Z104304 Adrenergic Receptor Alpha-1 17 0.44 Binding ≤ 10μM
ADA2A_RAT P22909 Alpha-2a Adrenergic Receptor, Rat 1300 0.33 Binding ≤ 10μM
ADA2B_RAT P19328 Alpha-2b Adrenergic Receptor, Rat 1300 0.33 Binding ≤ 10μM
ADA2C_RAT P22086 Alpha-2c Adrenergic Receptor, Rat 1300 0.33 Binding ≤ 10μM
DRD1_RAT P18901 Dopamine D1 Receptor, Rat 1300 0.33 Binding ≤ 10μM
DRD2_HUMAN P14416 Dopamine D2 Receptor, Human 27 0.42 Binding ≤ 10μM
DRD2_RAT P61169 Dopamine D2 Receptor, Rat 2.8 0.48 Binding ≤ 10μM
DRD3_RAT P19020 Dopamine D3 Receptor, Rat 85 0.40 Binding ≤ 10μM
DRD4_RAT P30729 Dopamine D4 Receptor, Rat 85 0.40 Binding ≤ 10μM
DRD5_RAT P25115 Dopamine D5 Receptor, Rat 85 0.40 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 191 0.38 Binding ≤ 10μM
HRH1_RAT P31390 Histamine H1 Receptor, Rat 99 0.39 Binding ≤ 10μM
Z104303 Z104303 Muscarinic Acetylcholine Receptor 106 0.39 Binding ≤ 10μM
PDR5_YEAST P33302 Pleiotropic ABC Efflux Transporter Of Multiple Drugs, Yeast 1300 0.33 Binding ≤ 10μM
5HT1A_RAT P19327 Serotonin 1a (5-HT1a) Receptor, Rat 8700 0.28 Binding ≤ 10μM
5HT1B_RAT P28564 Serotonin 1b (5-HT1b) Receptor, Rat 8700 0.28 Binding ≤ 10μM
5HT1D_RAT P28565 Serotonin 1d (5-HT1d) Receptor, Rat 8700 0.28 Binding ≤ 10μM
5HT1F_RAT P30940 Serotonin 1f (5-HT1f) Receptor, Rat 8700 0.28 Binding ≤ 10μM
5HT2A_RAT P14842 Serotonin 2a (5-HT2a) Receptor, Rat 18 0.43 Binding ≤ 10μM
5HT2B_RAT P30994 Serotonin 2b (5-HT2b) Receptor, Rat 18 0.43 Binding ≤ 10μM
5HT2C_RAT P08909 Serotonin 2c (5-HT2c) Receptor, Rat 18 0.43 Binding ≤ 10μM
5HT7R_HUMAN P34969 Serotonin 7 (5-HT7) Receptor, Human 70 0.40 Binding ≤ 10μM
SCN1A_HUMAN P35498 Sodium Channel Protein Type I Alpha Subunit, Human 6500 0.29 Binding ≤ 10μM
SCN2A_HUMAN Q99250 Sodium Channel Protein Type II Alpha Subunit, Human 6500 0.29 Binding ≤ 10μM
SCN3A_HUMAN Q9NY46 Sodium Channel Protein Type III Alpha Subunit, Human 6500 0.29 Binding ≤ 10μM
SCN8A_HUMAN Q9UQD0 Sodium Channel Protein Type VIII Alpha Subunit, Human 6500 0.29 Binding ≤ 10μM
KCNH2_HUMAN Q12809 HERG, Human 35.7 0.42 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.30 Functional ≤ 10μM
SGMR1_RAT Q9R0C9 Sigma Opioid Receptor, Rat 750 0.34 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Adrenaline signalling through Alpha-2 adrenergic receptor
Adrenaline,noradrenaline inhibits insulin secretion
Adrenoceptors
Dopamine receptors
G alpha (i) signalling events
G alpha (q) signalling events
G alpha (s) signalling events
G alpha (z) signalling events
Interaction between L1 and Ankyrins
Serotonin receptors
Voltage gated Potassium channels

Analogs ( Draw Identity 99% 90% 80% 70% )