Compound Detail
CHEMBL4113473
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CCN(Cc1nccs1)C(=O)c1ccc2cc1CN(C)C(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1cc(C)c(c(C)c1)C(F)(F)COC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL4113473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKVVIIJQZLCWIN-JGCGQSQUSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
713.8
MW (Da)
7.02
ALogP
9
HBA
3
HBD
142.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII CHEMBL3991 | Ki | 8.66 | 7.59 | 2.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII | Ki | = | 2.2 | nM | 8.66 | In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... | - |
| Coagulation factor VII | Ki | = | 300.0 | nM | 6.52 | In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... | - |
Data from ChEMBL 36 via Core Engine