Compound Detail
CHEMBL244641
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COc1ccc(OC)c(S(=O)(=O)N2CCC(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)CC(=O)O)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL244641 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLQXAHPYUSCBIR-GQCTYLIASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
2.16
ALogP
7
HBA
3
HBD
163.3
PSA (Ų)
0.22
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human factor 10a | 17416533 |
| Trypsin | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of human trypsin | 17416533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17416533 | 10.1016/j.bmc.2007.03.066 | Unchecked | 2 |
| 17416533 | 10.1016/j.bmc.2007.03.066 | Plasma | 2 |
| 17416533 | 10.1016/j.bmc.2007.03.066 | Coagulation factor X | 1 |
| 17416533 | 10.1016/j.bmc.2007.03.066 | Prothrombin | 1 |
| 17416533 | 10.1016/j.bmc.2007.03.066 | Trypsin | 1 |
| 17416533 | 10.1016/j.bmc.2007.03.066 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine