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Compound Detail

CHEMBL361939

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O=C(O)COc1cccc2c(CCSCC(c3ccccc3)c3ccccc3)coc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL361939
Phase Preclinical
Structure Type MOL
InChI Key CQOFRNNKYWCWSK-UHFFFAOYSA-N
3
Targets
20
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
6.00
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24O4S
MW 432.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.19

Activity Summary

IC50 10 meas. best 6.29
Ki 10 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostacyclin receptor
CHEMBL1995
 Ki 7.1 7.1 80.0 5
Homo sapiens
CHEMBL372
 IC50 6.29 6.215 510.0 10
Thromboxane A2 receptor
CHEMBL2069
 Ki 5.51 5.51 3100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostacyclin receptor Ki = 80.0 nM 7.1 Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate... 16078846
Prostacyclin receptor Ki = 80.0 nM 7.1 Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate... 16078846
Prostacyclin receptor Ki = 80.0 nM 7.1 Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate... 16078846
Prostacyclin receptor Ki = 80.0 nM 7.1 Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate... 16078846
Prostacyclin receptor Ki = 80.0 nM 7.1 Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate... 16078846
Homo sapiens IC50 = 510.0 nM 6.29 Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric... 16078846
Homo sapiens IC50 = 510.0 nM 6.29 Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric... 16078846
Homo sapiens IC50 = 510.0 nM 6.29 Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric... 16078846
Homo sapiens IC50 = 510.0 nM 6.29 Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric... 16078846
Homo sapiens IC50 = 510.0 nM 6.29 Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric... 16078846
Homo sapiens IC50 = 730.0 nM 6.14 Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich pla... 16078846
Homo sapiens IC50 = 730.0 nM 6.14 Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich pla... 16078846
Homo sapiens IC50 = 730.0 nM 6.14 Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich pla... 16078846
Homo sapiens IC50 = 730.0 nM 6.14 Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich pla... 16078846
Homo sapiens IC50 = 730.0 nM 6.14 Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich pla... 16078846
Thromboxane A2 receptor Ki = 3100.0 nM 5.51 Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl... 16078846
Thromboxane A2 receptor Ki = 3100.0 nM 5.51 Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl... 16078846
Thromboxane A2 receptor Ki = 3100.0 nM 5.51 Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl... 16078846
Thromboxane A2 receptor Ki = 3100.0 nM 5.51 Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl... 16078846
Thromboxane A2 receptor Ki = 3100.0 nM 5.51 Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl... 16078846

Literature References

PubMed DOI Target Context # Activities
16078846 10.1021/jm050194z Homo sapiens 10
16078846 10.1021/jm050194z Prostacyclin receptor 5
16078846 10.1021/jm050194z Thromboxane A2 receptor 5

Data from ChEMBL 36 via Core Engine