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Compound Detail

CHEMBL277689

SAMIXOGREL
🧪 Phase II
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🧪 Phase II
O=C(O)CCC/C=C(\c1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277689
Name SAMIXOGREL
Phase Phase II
Structure Type MOL
InChI Key LGHLGTHRJNIRCA-ZXKDJJQISA-N

Known Names

Samixogrel
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
1
Known Names

Molecular Properties

485.0
MW (Da)
4.94
ALogP
4
HBA
2
HBD
96.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -grel

Extended Properties

Molecular Formula C25H25ClN2O4S
MW 485.01
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.73

Activity Summary

IC50 6 meas. best 8.4
EC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thromboxane-A synthase
CHEMBL1835
 IC50 8.4 8.4 4.0 3
Thromboxane A2 receptor
CHEMBL2069
 IC50 7.72 7.72 19.0 3
Homo sapiens
CHEMBL372
 EC50 6.0 6.0 1000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 4.0 nM 8.4 Inhibitory concentration against thromboxane A2 synthase 16220969
Thromboxane A2 receptor IC50 = 19.0 nM 7.72 Displacement of the high affinity radiolabeled ligand [3H]- SQ-29548 from the PG... 8289199
Thromboxane A2 receptor IC50 = 19.0 nM 7.72 In vitro activity on thromboxane A2 receptor antagonism in gel filtered human pl... 10197967
Thromboxane A2 receptor IC50 = 19.0 nM 7.72 Inhibitory concentration against thromboxane A2 receptor 16220969
Homo sapiens EC50 = 1000.0 nM 6.0 Inhibition of collagen-induced platelet aggregation in human platelet-rich plasm... 8289199
Homo sapiens EC50 = 1000.0 nM 6.0 In vitro activity expressed as EC50 for inhibition of collagen induced platelet ... 10197967

Literature References

PubMed DOI Target Context # Activities
8289199 10.1021/jm00027a004 Thromboxane A2 receptor 1
8289199 10.1021/jm00027a004 Thromboxane-A synthase 1
8289199 10.1021/jm00027a004 Homo sapiens 1
10197967 10.1021/jm9707941 Thromboxane A2 receptor 1
10197967 10.1021/jm9707941 Thromboxane-A synthase 1
10197967 10.1021/jm9707941 Homo sapiens 1
16220969 10.1021/jm058225d Thromboxane A2 receptor 1
16220969 10.1021/jm058225d Thromboxane-A synthase 1

Data from ChEMBL 36 via Core Engine