Compound Detail
CHEMBL51875
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O=C(O)CC/C=C\C[C@@]1(c2cccnc2)C2CCC(C2)[C@H]1CNS(=O)(=O)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL51875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNYXRQXGZKBJFD-NBPMKOLZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.0
MW (Da)
4.81
ALogP
4
HBA
2
HBD
96.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Kd 1 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Canis familiaris CHEMBL373 | Kd | 8.49 | 8.49 | 3.2 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.52 | 6.24 | 30.0 | 2 |
| Thromboxane-A synthase CHEMBL1835 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Canis familiaris | Kd | = | 3.236 | nM | 8.49 | In vitro inhibition of U 46619 induced contraction of dog saphenous vein | 1829485 |
| Homo sapiens | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibition of U 46619 induced aggregation of washed human platelets | 1829485 |
| Thromboxane-A synthase | IC50 | = | 340.0 | nM | 6.47 | In vitro inhibition of thromboxane synthase using [14C]arachidonic acid | 1829485 |
| Homo sapiens | IC50 | = | 10850.0 | nM | 4.96 | In vitro inhibition of U 46619 induced aggregation of human PRP | 1829485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1829485 | 10.1021/jm00110a006 | Homo sapiens | 2 |
| 1829485 | 10.1021/jm00110a006 | Thromboxane-A synthase | 1 |
| 1829485 | 10.1021/jm00110a006 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine