Compound Detail
CHEMBL307381
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N=C(N)c1ccc2[nH]c(-c3cc(C(=O)O)cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL307381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQFSYPPKOFEDPI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
4.10
ALogP
5
HBA
5
HBD
166.3
PSA (Ų)
0.14
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 5.0 | nM | 8.3 | Binding affinity for factor VIIa/TF | 11527709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11527709 | 10.1016/s0960-894x(01)00420-6 | Coagulation factor VII/tissue factor | 1 |
| 11527709 | 10.1016/s0960-894x(01)00420-6 | Coagulation factor X | 1 |
| 11527709 | 10.1016/s0960-894x(01)00420-6 | Prothrombin | 1 |
| 11527709 | 10.1016/s0960-894x(01)00420-6 | Plasminogen | 1 |
| 11527709 | 10.1016/s0960-894x(01)00420-6 | Serine protease 1 | 1 |
| 11527709 | 10.1016/s0960-894x(01)00420-6 | Urokinase-type plasminogen activator | 1 |
| 11527709 | 10.1016/s0960-894x(01)00420-6 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine