Compound Detail
CHEMBL139063
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COC(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
Basic Information
| ChEMBL ID | CHEMBL139063 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMEXGOMLMAXBEB-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
535.6
MW (Da)
2.35
ALogP
8
HBA
4
HBD
187.0
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.2 | 8.2 | 6.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 6.3 | nM | 8.2 | Binding affinity against human coagulation factor X | 11087565 |
| Coagulation factor X | Ki | = | 6.3 | nM | 8.2 | Inhibition of factor 10a | 20503967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087565 | 10.1021/jm000113t | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine