Compound Detail
CHEMBL3976650
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3976650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJSZVFIKRIQYIT-WENCNXQZSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
6.48
ALogP
6
HBA
3
HBD
109.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 12.0 | % | Canis lupus familiaris |
| T1/2 | 3.333 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 2.0 | nM | 8.7 | Inhibition of human TF-factor 7a (366 to 11 residues) using factor 10 as substra... | 27612545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27612545 | 10.1016/j.bmcl.2016.08.088 | ADMET | 3 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | NON-PROTEIN TARGET | 2 |
| 27612545 | 10.1016/j.bmcl.2016.08.088 | Coagulation factor VII/tissue factor | 1 |
Data from ChEMBL 36 via Core Engine