Compound Detail
CHEMBL28642
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CCOC(=O)CCCC/[N+]([O-])=C(/c1cccnc1)c1cccc(COC(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NCc3nnc(C)n3-4)C2)c1
Basic Information
| ChEMBL ID | CHEMBL28642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RILXGGSMVSPPLJ-IEECRSQCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
752.3
MW (Da)
6.81
ALogP
11
HBA
0
HBD
137.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 62.0 | nM | 7.21 | Thromboxane A2 synthase inhibitory activity was measured from inhibition of thro... | 11992782 |
| Oryctolagus cuniculus | IC50 | = | 139.0 | nM | 6.86 | The compound was tested for inhibition of Platelet activating factor (PAF) induc... | 11992782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11992782 | 10.1016/s0960-894x(02)00186-5 | Mus musculus | 2 |
| 11992782 | 10.1016/s0960-894x(02)00186-5 | Rattus norvegicus | 2 |
| 11992782 | 10.1016/s0960-894x(02)00186-5 | Oryctolagus cuniculus | 1 |
| 11992782 | 10.1016/s0960-894x(02)00186-5 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine