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Compound Detail

CHEMBL398435

TICAGRELOR
💊 Approved Drug
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💊 Approved Drug
CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398435
Name TICAGRELOR
Phase Approved
Structure Type MOL
InChI Key OEKWJQXRCDYSHL-FNOIDJSQSA-N
Therapeutic ✓ Yes

Known Names

AR-C126532XX AZD-6140 AZD6140 Brilinta Brilique Possia Ticagrelor
10
Targets
22
Activities
2
Assay Types
17
PK Parameters
20
Publications
7
Known Names
20
Indications
1
Mechanisms

Molecular Properties

522.6
MW (Da)
2.01
ALogP
11
HBA
4
HBD
138.4
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2010
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral

Flags

Black Box Warning
USAN Stem -grel-
USAN Year 2007

Extended Properties

Molecular Formula C23H28F2N6O4S
MW 522.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.87

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Purinergic receptor P2Y12 negative allosteric modulator NEGATIVE ALLOSTERIC MODULATOR P2Y purinoceptor 12 ✓ ✓

Indications

Acute Coronary Syndrome Coronary Artery Disease Diabetes Mellitus, Type 2 Myocardial Infarction Myocardial Infarction Peripheral Vascular Diseases Stroke Thrombosis Thrombosis Anemia, Sickle Cell Angina, Stable Aortic Valve Stenosis Atrial Fibrillation Influenza, Human Intracranial Aneurysm Ischemic Stroke Non-ST Elevated Myocardial Infarction Peripheral Arterial Disease Pneumonia Renal Insufficiency, Chronic

ATC Classification

B01AC24
ticagrelor
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTITHROMBOTIC AGENTS

Drug Warnings

Black Box Warning
vascular toxicity
Country: United States

Activity Summary

IC50 17 meas. best 8.3
Ki 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 12
CHEMBL2001
 Ki 8.7 8.3067 2.0 3
P2Y purinoceptor 12
CHEMBL2001
 IC50 8.3 6.6925 5.0 8
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 6.29 6.29 518.8 1
Unchecked
CHEMBL612545
 IC50 6.13 5.7433 740.0 3
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.89 5.89 1295.4 1
P2Y purinoceptor 13
CHEMBL3321651
 IC50 5.85 5.85 1398.0 1
Platelet
CHEMBL4296519
 IC50 5.74 5.74 1830.0 1
N-formyl peptide receptor 3
CHEMBL5646
 IC50 5.43 5.43 3750.5 1
P2Y purinoceptor 12
CHEMBL2188
 IC50 5.38 5.38 4160.0 1
G-protein coupled receptor 183
CHEMBL3259470
 IC50 5.31 5.31 4878.5 1
Plasma
CHEMBL613450
 IC50 5.14 5.14 7213.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 504.0 ng.hr.mL-1 Canis lupus familiaris
AUC 1404.0 ng.hr.mL-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 9.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 239.2 nM Canis lupus familiaris
Cmax 510.93 nM Rattus norvegicus
F 72.0 % Canis lupus familiaris
F 24.0 % Rattus norvegicus
F 36.0 % Homo sapiens
Protein bound 99.0 % Homo sapiens
T1/2 2.9 hr Canis lupus familiaris
T1/2 2.6 hr Rattus norvegicus
T1/2 2.03 hr Canis lupus familiaris
T1/2 2.23 hr Rattus norvegicus
T1/2 7.0 hr Homo sapiens
Tmax 1.5 hr Homo sapiens
Vd 88.0 L Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 12 Ki = 1.995 nM 8.7 Displacement of [125I] labeled ligand from human P2Y12 receptor in human platele... 17827008
P2Y purinoceptor 12 Ki = 4.3 nM 8.37 Binding affinity to human P2Y12 assessed as inhibition constant 38889609
P2Y purinoceptor 12 IC50 = 5.012 nM 8.3 Antagonist activity at P2Y12 receptor (unknown origin) 27133596
P2Y purinoceptor 12 IC50 = 10.0 nM 8.0 Inhibition of P2Y12 (unknown origin) 35640763
P2Y purinoceptor 12 Ki = 14.0 nM 7.85 Displacement of [33P]2-MeS-ADP from human recombinant P2Y12 receptor expressed i... 22984835
P2Y purinoceptor 12 IC50 = 39.0 nM 7.41 Inhibition of P2Y12 receptor in human platelet assessed as reduction in ADP-indu... 34458743
P2Y purinoceptor 12 IC50 = 320.0 nM 6.5 Inhibition of P2Y12 in human platelet rich plasma assessed as reduction in ADP-i... 28789912
P2Y purinoceptor 12 IC50 = 500.0 nM 6.3 Antagonist activity at P2Y12 receptor in human platelet-rich plasma assessed as ... 24332627
Sodium-dependent dopamine transporter Ki = 518.8 nM 6.29 PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentrat... -
Unchecked IC50 = 740.0 nM 6.13 Antiplatelet activity against ADP-induced human platelet in platelet rich plasma... 34458743
Sigma intracellular receptor 2 Ki = 1295.39 nM 5.89 PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... -
P2Y purinoceptor 12 IC50 = 1278.0 nM 5.89 Inhibition of P2Y12R (unknown origin) expressed in HEK293 cells assessed as rest... 38959216
P2Y purinoceptor 12 IC50 = 1398.0 nM 5.85 Antagonist activity at human P2Y12R expressed in HEK293 cells assessed as inhibi... 37078976
P2Y purinoceptor 13 IC50 = 1398.0 nM 5.85 Antagonist activity at human P2Y13R expressed in HEK293 cells assessed as inhibi... 36394994
Platelet IC50 = 1830.0 nM 5.74 Inhibition of ADP-stimulated platelet aggregation in human platelet rich plasma ... 22984835
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of collagen-induced platelet aggregation in human platelet preincubat... 32155530
N-formyl peptide receptor 3 IC50 = 3750.52 nM 5.43 GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3 -
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of TRAP6-induced platelet aggregation in human platelet preincubated ... 32155530
P2Y purinoceptor 12 IC50 = 4160.0 nM 5.38 Antagonist activity at P2Y12 receptor in Sprague-Dawley rat platelet rich plasma... 25075638
G-protein coupled receptor 183 IC50 = 4878.5 nM 5.31 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 345
- 10.6019/CHEMBL4689842 HEK-293T 345
- 10.6019/CHEMBL4689842 U2OS 345
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 24
24332627 10.1016/j.bmcl.2013.11.055 Rattus norvegicus 8
24332627 10.1016/j.bmcl.2013.11.055 Canis familiaris 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
38381886 10.1021/acs.jmedchem.3c02107 Platelet 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5

Data from ChEMBL 36 via Core Engine