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Compound Detail

CHEMBL73451

MEQUITAZINE
🧪 Phase II
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🧪 Phase II
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73451
Name MEQUITAZINE
Phase Phase II
Structure Type MOL
InChI Key HOKDBMAJZXIPGC-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Kitazemin Mequitazina Mequitazine NSC-303612 Primalan
5
Targets
11
Activities
3
Assay Types
1
PK Parameters
20
Publications
5
Known Names
1
Indications
1
Mechanisms

Molecular Properties

322.5
MW (Da)
4.63
ALogP
3
HBA
0
HBD
6.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product

Extended Properties

Molecular Formula C20H22N2S
MW 322.48
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Histamine H1 receptor antagonist ANTAGONIST Histamine H1 receptor ✓ ✓

Indications

Hypersensitivity

ATC Classification

R06AD07
mequitazine
Level 1: RESPIRATORY SYSTEM
Level 2: ANTIHISTAMINES FOR SYSTEMIC USE

Activity Summary

IC50 8 meas. best 5.26
Ki 2 meas. best 9.0
EC50 1 meas. best 5.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL3943
 Ki 9.0 8.5 1.0 2
Unchecked
CHEMBL612545
 IC50 5.26 5.12 5431.0 3
SARS-CoV-2
CHEMBL4303835
 IC50 5.14 5.14 7280.0 1
Unchecked
CHEMBL612545
 EC50 5.1 5.1 7930.0 1
Trypanothione reductase
CHEMBL5131
 IC50 4.66 4.66 21800.0 1
Trypanothione reductase
CHEMBL5154
 IC50 4.26 4.26 54300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 34.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 1.0 nM 9.0 Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig ce... 7650688
Histamine H1 receptor Ki = 10.0 nM 8.0 Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig ce... 7650688
Unchecked IC50 = 5431.0 nM 5.26 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
SARS-CoV-2 IC50 = 7280.0 nM 5.14 Antiviral activity against SARS-CoV-2 (viral titer) measured by plaque assay in ... -
Unchecked EC50 = 7930.0 nM 5.1 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 8458.6 nM 5.07 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 9438.9 nM 5.03 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Trypanothione reductase IC50 = 21800.0 nM 4.66 Inhibition of Trypanosoma cruzi Trypanothione reductase 19296695
Trypanothione reductase IC50 = 54300.0 nM 4.26 Inhibition of Trypanosoma brucei Trypanothione reductase 19296695

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
7650688 10.1021/jm00017a019 Histamine H1 receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Glucocorticoid receptor 2
37468498 10.1038/s41467-023-40064-9 Peroxisome proliferator-activated receptor gamma 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 Vero C1008 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Estrogen 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 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 2
37468498 10.1038/s41467-023-40064-9 D(1A) dopamine receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
19296695 10.1021/jm801306g Trypanothione reductase 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
- 10.1101/2020.03.20.999730 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine