Compound Detail
CHEMBL164665
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Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC2C)CCN(Cc1cccc(/C(=N\OCCCCC(=O)O)c2cccnc2)c1)C3
Basic Information
| ChEMBL ID | CHEMBL164665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPQRVGYUJCVJEQ-JGMSEJPPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
694.3
MW (Da)
7.18
ALogP
10
HBA
1
HBD
118.1
PSA (Ų)
0.09
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 24.0 | nM | 7.62 | In vitro inhibition of thromboxane synthase (TXA2) in human platelet microsomes ... | 11858999 |
| Unchecked | IC50 | = | 980.0 | nM | 6.01 | Inhibition of Platelet activating factor (PAF)- induced platelet aggregation in ... | 11858999 |
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 |
Data from ChEMBL 36 via Core Engine