Compound Detail
CHEMBL3949417
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C(C)(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3949417 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNVJKDXTURFERA-URAOTHONSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
629.8
MW (Da)
6.18
ALogP
8
HBA
3
HBD
143.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII CHEMBL3991 | Ki | 9.51 | 7.81 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII | Ki | = | 0.31 | nM | 9.51 | In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... | - |
| Coagulation factor VII | Ki | = | 780.0 | nM | 6.11 | In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... | - |
Data from ChEMBL 36 via Core Engine