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Compound Detail

CHEMBL1000

CETIRIZINE
💊 Approved Drug
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💊 Approved Drug
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1000
Name CETIRIZINE
Phase Approved
Structure Type MOL
InChI Key ZKLPARSLTMPFCP-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

AC-170 Cetiderm Cetirizina Cetirizine
7
Targets
24
Activities
3
Assay Types
8
PK Parameters
20
Publications
4
Known Names
18
Indications

Molecular Properties

388.9
MW (Da)
3.15
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1995
Availability OTC
Chirality Racemic

Routes of Administration

Oral Parenteral Topical

Flags

Natural Product
USAN Year 1985

Extended Properties

Molecular Formula C21H25ClN2O3
MW 388.90
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.21

Indications

Eye Manifestations Hypersensitivity Conjunctivitis, Allergic Dermatitis Eczema Multiple Sclerosis Pemphigus Pruritus Rhinitis, Allergic, Perennial Rhinitis, Allergic, Seasonal Rhinitis, Allergic, Seasonal Severe Acute Respiratory Syndrome Alopecia Rhinitis Burns Glycogen Storage Disease Type III Migraine Disorders Neuromyelitis Optica

ATC Classification

R06AE07
cetirizine
Level 1: RESPIRATORY SYSTEM
Level 2: ANTIHISTAMINES FOR SYSTEMIC USE
S01GX12
cetirizine
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS

Activity Summary

IC50 12 meas. best 6.77
Ki 11 meas. best 8.23
Kd 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H1 receptor
CHEMBL231
 Ki 8.23 7.5345 5.9 11
Unchecked
CHEMBL612545
 IC50 6.77 6.77 169.4 1
Cavia porcellus
CHEMBL369
 IC50 6.42 6.42 380.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.7 4.7 19980.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.52 4.515 30199.5 4
Angiopoietin-1 receptor
CHEMBL4128
 Kd 4.05 4.05 90000.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.0 4.0 99450.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 mL.min-1.g-1 Homo sapiens
F 80.0 % Homo sapiens
F 90.0 % Homo sapiens
Ka 9.78 M/M -
Ka 5.42 M/M -
Ka 5.12 M/M -
T1/2 10.0 hr Homo sapiens
Vd 0.4 L.kg-1 -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H1 receptor Ki = 5.89 nM 8.23 Binding affinity for human Histamine H1 receptor in CHO K1 cells 15686917
Histamine H1 receptor Ki = 14.0 nM 7.85 Inhibition constant against histamine H1 receptor 16220969
Histamine H1 receptor Ki = 14.0 nM 7.85 Binding affinity towards human histamine H1 receptor expressed in CHO-K1 cells 15482930
Histamine H1 receptor Ki = 14.0 nM 7.85 In vitro binding affinity towards histamine H1 receptor expressed in CHO-K1 cell... 15081022
Histamine H1 receptor Ki = 31.62 nM 7.5 Displacement of [3H]mepyramine from human histamine H1 receptor S3.36T mutant ex... 16408006
Histamine H1 receptor Ki = 31.62 nM 7.5 Displacement of [3H]mepyramine from human histamine H1 receptor S3.36C mutant ex... 16408006
Histamine H1 receptor Ki = 50.12 nM 7.3 Displacement of [3H]mepyramine from human histamine H1 receptor S3.36A mutant ex... 16408006
Histamine H1 receptor Ki = 50.12 nM 7.3 Displacement of [3H]mepyramine from human wild-type histamine H1 receptor expres... 16408006
Histamine H1 receptor Ki = 63.1 nM 7.2 Displacement of [3H]mepyramine from human histamine H1 receptor N7.45S mutant ex... 16408006
Histamine H1 receptor Ki = 63.1 nM 7.2 Displacement of [3H]mepyramine from human histamine H1 receptor N7.45Q mutant ex... 16408006
Histamine H1 receptor Ki = 79.43 nM 7.1 Displacement of [3H]mepyramine from human histamine H1 receptor N7.45C mutant ex... 16408006
Unchecked IC50 = 169.4 nM 6.77 Antihistamine effect in HUVEC cells assessed as inhibition of histamine-induced ... 37409873
Cavia porcellus IC50 = 380.0 nM 6.42 Ability to inhibit histamine-induced contractions of isolated guinea pig ileum 7861415
Plasmodium falciparum IC50 = 19980.0 nM 4.7 DNDI: Malaria in Vitro, 72 hour -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 30199.52 nM 4.52 Inhibition of human ERG expressed in CHO cells by whole cell patch clamp techniq... 18448342
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 30199.52 nM 4.52 Inhibitory concentration against potassium channel HERG 15911273
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 30199.52 nM 4.52 Inhibition of human Potassium channel HERG expressed in mammalian cells 12873512
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 31622.78 nM 4.5 Inhibition of human ERG 21185626
Angiopoietin-1 receptor Kd = 90000.0 nM 4.05 Binding affinity to human recombinant Tie2 by SPR assay 22406116
Trypanosoma brucei rhodesiense IC50 = 99450.0 nM 4.0 DNDI: HAT in Vitro, 72 hour -

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 89
31158845 10.1038/s41586-019-1291-3 ADMET 63
9526560 10.1021/jm9704311 No relevant target 19
16472241 10.2174/1570163043334794 Hepatotoxicity 18
9526560 10.1021/jm9704311 ADMET 16
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
21051535 10.1124/dmd.110.034629 ADMET 9
25740159 10.1016/j.bmcl.2015.02.013 No relevant target 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
16408006 10.1038/nchembio714 Histamine H1 receptor 7
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 6
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 4
37409873 10.1021/acs.jmedchem.3c00321 Mus musculus 4
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
30016860 10.1021/acs.jmedchem.7b01588 ADMET 4
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 4
- 10.6019/CHEMBL3301361 ADMET 4
9526560 10.1021/jm9704311 Albumin 4

Data from ChEMBL 36 via Core Engine