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Compound Detail

CHEMBL280728

RIDOGREL
🧪 Phase II
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🧪 Phase II
O=C(O)CCCCO/N=C(/c1cccnc1)c1cccc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280728
Name RIDOGREL
Phase Phase II
Structure Type MOL
InChI Key GLLPUTYLZIKEGF-HAVVHWLPSA-N

Known Names

R 68070 R-68070 R68070 Ridogrel
6
Targets
34
Activities
3
Assay Types
1
PK Parameters
20
Publications
4
Known Names

Molecular Properties

366.3
MW (Da)
4.12
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -grel
USAN Year 1991

Extended Properties

Molecular Formula C18H17F3N2O3
MW 366.34
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.70

Activity Summary

IC50 23 meas. best 8.52
Kd 8 meas. best 6.35
EC50 3 meas. best 4.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 8.52 7.9764 3.0 11
Thromboxane-A synthase
CHEMBL4028
 IC50 7.52 7.52 30.0 1
Thromboxane A2 receptor
CHEMBL2069
 Kd 6.35 5.5625 446.7 4
Canis familiaris
CHEMBL373
 Kd 6.35 6.35 446.7 2
Thromboxane A2 receptor
CHEMBL3156
 Kd 5.9 5.9 1258.9 2
Thromboxane A2 receptor
CHEMBL2069
 IC50 5.89 5.6933 1280.0 6
Homo sapiens
CHEMBL372
 IC50 5.89 5.672 1280.0 5
Homo sapiens
CHEMBL372
 EC50 4.8 4.6633 16000.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thromboxane-A synthase IC50 = 3.0 nM 8.52 In vitro inhibition of Thromboxane A2 synthase 1447738
Thromboxane-A synthase IC50 = 3.0 nM 8.52 In vitro inhibition against thromboxane synthase -
Thromboxane-A synthase IC50 = 3.0 nM 8.52 In vitro inhibition of Thromboxane synthase using [14C]arachidonic acid as radio... 1829485
Thromboxane-A synthase IC50 = 4.0 nM 8.4 Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. 8289199
Thromboxane-A synthase IC50 = 4.0 nM 8.4 In vitro activity on thromboxane A2 synthase inhibition in gel filtered human pl... 10197967
Thromboxane-A synthase IC50 = 7.0 nM 8.15 TXA2 synthetase inhibition measured by the inhibition of TXB2 formation by human... 8831771
Thromboxane-A synthase IC50 = 8.0 nM 8.1 Inhibition test of thromboxane A2 synthetase in human gel-filtered platelets. 8289199
Thromboxane-A synthase IC50 = 14.7 nM 7.83 In vitro for inhibitory activity against thromboxane synthase 9876106
Thromboxane-A synthase IC50 = 30.0 nM 7.52 In vitro inhibition of thromboxane-A2 synthase in rat whole blood during clottin... 7932586
Thromboxane-A synthase IC50 = 31.62 nM 7.5 In vitro TXA2 synthase antagonism through inhibition of collagen induced thrombo... -
Thromboxane-A synthase IC50 = 31.62 nM 7.5 In vitro inhibition of collagen-induced thromboxane A2 production in human whole... -
Canis familiaris Kd = 446.68 nM 6.35 Evaluated for contraction of dog saphenous vein 1447738
Thromboxane A2 receptor Kd = 446.68 nM 6.35 In vitro Thromboxane receptor antagonist against U-46619 induced contraction of ... -
Canis familiaris Kd = 446.68 nM 6.35 In vitro inhibition of U 46619 induced contraction of dog saphenous vein 1829485
Thromboxane-A synthase IC50 = 500.0 nM 6.3 Inhibition of TXA2 synthetase (unknown origin) 34313432
Thromboxane A2 receptor Kd = 1258.93 nM 5.9 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induce... -
Thromboxane A2 receptor Kd = 1258.93 nM 5.9 In vitro thromboxane A2 receptor antagonism through inhibition of U-46619 induce... -
Homo sapiens IC50 = 1280.0 nM 5.89 In vitro inhibition of U 46619 induced aggregation of washed platelets 1447738
Homo sapiens IC50 = 1280.0 nM 5.89 In vitro inhibition of U 46619 induced aggregation of washed human platelets 1829485
Thromboxane A2 receptor IC50 = 1280.0 nM 5.89 In vitro thromboxane receptor antagonist against U-46619 induced aggregation of ... -

Literature References

PubMed DOI Target Context # Activities
8289199 10.1021/jm00027a004 Thromboxane-A synthase 2
- 10.1016/S0960-894X(01)81051-9 Thromboxane A2 receptor 2
1829485 10.1021/jm00110a006 Homo sapiens 2
- 10.1016/S0960-894X(01)80104-9 Thromboxane A2 receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.1016/S0960-894X(01)81050-7 Thromboxane A2 receptor 2
8289199 10.1021/jm00027a004 Thromboxane A2 receptor 2
1447738 10.1021/jm00101a015 Cavia porcellus 2
1447738 10.1021/jm00101a015 Homo sapiens 2
1447738 10.1021/jm00101a015 Canis familiaris 1
1447738 10.1021/jm00101a015 Thromboxane-A synthase 1
8289199 10.1021/jm00027a004 Homo sapiens 1
9876106 10.1021/jm980173n Thromboxane A2 receptor 1
9876106 10.1021/jm980173n Thromboxane-A synthase 1
7932586 10.1021/jm00047a016 Thromboxane-A synthase 1
34313432 10.1021/acs.jmedchem.1c00683 Thromboxane-A synthase 1
7932586 10.1021/jm00047a016 Homo sapiens 1
8831771 10.1021/jm960341g Homo sapiens 1
8831771 10.1021/jm960341g Thromboxane-A synthase 1
8831771 10.1021/jm960341g Thromboxane A2 receptor 1

Data from ChEMBL 36 via Core Engine