Compound Detail
CHEMBL408135
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CCOC(=O)CCCCO/N=C(\c1ccc(C(=O)N2CCc3c(sc4c3C(c3ccccc3Cl)=NC(C)c3nnc(C)n3-4)C2)cc1)c1cccnc1
Basic Information
| ChEMBL ID | CHEMBL408135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBBBXZWXQIKLII-WQZCAYQQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
736.3
MW (Da)
7.30
ALogP
11
HBA
0
HBD
124.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.14 | 7.14 | 72.0 | 2 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 72.0 | nM | 7.14 | In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes ... | 11858999 |
| Thromboxane-A synthase | IC50 | = | 72.0 | nM | 7.14 | In vitro inhibition of TXB2 production by incubating prostaglandin H2 with human... | 11814792 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Inhibition of Platelet activating factor (PAF)- induced platelet aggregation in ... | 11858999 |
| Oryctolagus cuniculus | IC50 | = | 100.0 | nM | 7.0 | In vitro inhibition of platelet activating factor induced platelet aggregation i... | 11814792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11858999 | 10.1016/s0960-894x(02)00005-7 | Thromboxane-A synthase | 3 |
| 11858999 | 10.1016/s0960-894x(02)00005-7 | Platelet-activating factor receptor | 2 |
| 11858999 | 10.1016/s0960-894x(02)00005-7 | Unchecked | 1 |
| 11814792 | 10.1016/s0960-894x(01)00731-4 | Oryctolagus cuniculus | 1 |
| 11814792 | 10.1016/s0960-894x(01)00731-4 | Thromboxane-A synthase | 1 |
| 11814792 | 10.1016/s0960-894x(01)00731-4 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine