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Compound Detail

CHEMBL1200795

CLEMASTINE FUMARATE
💊 Approved Drug
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💊 Approved Drug
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200795
Name CLEMASTINE FUMARATE
Phase Approved
Structure Type MOL
InChI Key PMGQWSIVQFOFOQ-YKVZVUFRSA-N
Therapeutic ✓ Yes
Parent Compound CHEMBL1626
Active Moiety CHEMBL1626

Known Names

Clemastine fumarate Clemastine fumarate component of tavist-d Clemastine hydrogen fumarate Tavegil Tavist Tavist-1
6
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
6
Known Names
8
Indications
1
Mechanisms

Molecular Properties

343.9
MW (Da)
5.10
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.72
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1977
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral
USAN Stem -astine
USAN Year 1977

Extended Properties

Molecular Formula C25H30ClNO5
MW 459.97
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.40

Mechanism of Action

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

Indications

Common Cold Rhinitis, Allergic Rhinitis, Allergic, Seasonal Urticaria Hypersensitivity Multiple Sclerosis Multiple Sclerosis, Chronic Progressive Multiple Sclerosis, Relapsing-Remitting

Activity Summary

IC50 16 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.34 5.5022 456.0 9
Plasmodium berghei
CHEMBL612653
 IC50 6.02 6.02 951.0 1
SARS-CoV
CHEMBL4303836
 IC50 5.94 5.94 1153.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 5.87 5.87 1343.0 1
Plasmodium
CHEMBL4888483
 IC50 5.66 5.66 2200.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.65 5.2 2245.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 456.0 nM 6.34 HARVARD: Inhibition of blood stage Plasmodium falciparum Dd2 infection 22586124
Plasmodium falciparum IC50 = 658.0 nM 6.18 HARVARD: Inhibition of blood stage Plasmodium falciparum 3D7 infection 22586124
Plasmodium berghei IC50 = 951.0 nM 6.02 HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells 22586124
SARS-CoV IC50 = 1153.0 nM 5.94 Antiviral activity against pseudovirus SARS-CoV-1 spike glycoprotein infected hu... 34394844
Middle East respiratory syndrome-related coronavirus IC50 = 1343.0 nM 5.87 Antiviral activity against pseudovirus MERS-CoV spike glycoprotein infected huma... 34394844
Plasmodium IC50 = 2200.0 nM 5.66 Antimalarial activity against Plasmodium 32283298
SARS-CoV-2 IC50 = 2245.0 nM 5.65 Antiviral activity against pseudovirus SARS-CoV-2 spike glycoprotein infected hu... 34394844
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
SARS-CoV-2 IC50 = 7900.0 nM 5.1 Antiviral activity against SARS COV-2 infected in African green monkey Vero E6 c... 34394844
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
SARS-CoV-2 IC50 = 14100.0 nM 4.85 Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2... 34394844

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 345
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 343
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV-2 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22586124 10.1073/pnas.1118370109 Plasmodium falciparum 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2

Data from ChEMBL 36 via Core Engine