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Compound Detail

CHEMBL334966

CANGRELOR
💊 Approved Drug
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💊 Approved Drug
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL334966
Name CANGRELOR
Phase Approved
Structure Type MOL
InChI Key PAEBIVWUMLRPSK-IDTAVKCVSA-N
Therapeutic ✓ Yes

Known Names

AR-C69931XX Cangrelor Kengreal
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
3
Known Names
7
Indications
1
Mechanisms

Molecular Properties

776.4
MW (Da)
2.85
ALogP
15
HBA
7
HBD
255.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2015
Availability Prescription
Chirality Racemic

Routes of Administration

Parenteral
USAN Stem -grel-
USAN Year 2005

Extended Properties

Molecular Formula C17H25Cl2F3N5O12P3S2
MW 776.37
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.06

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Purinergic receptor P2Y12 inhibitor INHIBITOR P2Y purinoceptor 12 ✓ ✓

Indications

Myocardial Infarction Percutaneous Coronary Intervention Thrombosis Ischemia Acute Coronary Syndrome Coronary Disease ST Elevation Myocardial Infarction

ATC Classification

B01AC25
cangrelor
Level 1: BLOOD AND BLOOD FORMING ORGANS
Level 2: ANTITHROMBOTIC AGENTS

Activity Summary

IC50 8 meas. best 9.4
EC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 12
CHEMBL2001
 IC50 9.4 9.0557 0.4 7
Unchecked
CHEMBL612545
 IC50 9.35 9.35 0.4 1
P2Y purinoceptor 13
CHEMBL3321651
 EC50 5.2 5.2 6322.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 12 IC50 = 0.4 nM 9.4 The compound was evaluated for antagonist activity against platelet P2Y purinoce... 12213051
P2Y purinoceptor 12 IC50 = 0.3981 nM 9.4 Antagonist activity at P2Y12 receptor in human platelets assessed as inhibition ... 27133596
P2Y purinoceptor 12 IC50 = 0.4 nM 9.4 Antagonist activity at P2Y12 (unknown origin) 27413802
P2Y purinoceptor 12 IC50 = 0.4 nM 9.4 Antagonist activity at P2Y12 receptor (unknown origin) 38889609
Unchecked IC50 = 0.4467 nM 9.35 Platelet P2T receptor antagonist activity in human platelet assay 9925726
P2Y purinoceptor 12 IC50 = 0.45 nM 9.35 Inhibition of P2Y12 (unknown origin) 35640763
P2Y purinoceptor 12 IC50 = 2.0 nM 8.7 Antagonist activity at P2Y12 receptor in human washed platelets assessed as inhi... 25638496
P2Y purinoceptor 12 IC50 = 18.3 nM 7.74 Antagonist activity at human platelet P2Y12 receptor assessed as inhibition of A... 26588064
P2Y purinoceptor 13 EC50 = 6322.0 nM 5.2 Ca++ flux assay: Compounds were assayed for their agonist activity on P2Y13 GPCR... -

Literature References

PubMed DOI Target Context # Activities
12213051 10.1021/jm020046y P2Y purinoceptor 12 1
9925726 10.1021/jm981072s Unchecked 1
9925726 10.1021/jm981072s Rattus norvegicus 1
25638496 10.1016/j.bmc.2014.12.034 P2Y purinoceptor 12 1
26588064 10.1016/j.ejmech.2015.10.055 P2Y purinoceptor 12 1
26588064 10.1016/j.ejmech.2015.10.055 P2X purinoceptor 1 1
27133596 10.1016/j.bmcl.2016.04.030 P2Y purinoceptor 12 1
22961681 10.1124/dmd.112.047068 Bile salt export pump 1
35640763 10.1016/j.bmcl.2022.128837 P2Y purinoceptor 12 1
27413802 10.1021/acs.jmedchem.5b01972 P2Y purinoceptor 12 1
38889609 10.1016/j.ejmech.2024.116593 P2Y purinoceptor 12 1

Data from ChEMBL 36 via Core Engine