Compound Detail
CHEMBL3913920
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[C-]#[N+]C1(COc2c(F)cc3cc2CN(C)C(=O)[C@H](Nc2ccc4c(N)nccc4c2)c2ccc(c(C)c2)[C@@H](C)COC(=O)N3)CC1
Basic Information
| ChEMBL ID | CHEMBL3913920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XORTWWXYTDLOGB-URAOTHONSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
622.7
MW (Da)
6.57
ALogP
7
HBA
3
HBD
123.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII CHEMBL3991 | Ki | 9.36 | 7.835 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII | Ki | = | 0.44 | nM | 9.36 | In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... | - |
| Coagulation factor VII | Ki | = | 490.0 | nM | 6.31 | In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... | - |
Data from ChEMBL 36 via Core Engine