Compound Detail
CHEMBL3909009
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Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1cc(F)c2c(N)nccc2c1
Basic Information
| ChEMBL ID | CHEMBL3909009 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVTJAXWYFLZLAI-WWOZWPLTSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
631.7
MW (Da)
5.68
ALogP
8
HBA
3
HBD
143.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Coagulation factor VII CHEMBL3991 | Ki | 9.0 | 8.0 | 1.0 | 2 |
| Kallikrein-1 CHEMBL2319 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 24.0 | % | Canis lupus familiaris |
| T1/2 | 8.0 | hr | Canis lupus familiaris |
| T1/2 | 0.055 | hr | Rattus norvegicus |
| T1/2 | 0.65 | hr | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 1.0 | nM | 9.0 | Inhibition of full-length human TF/recombinant human factor 7a assessed as decre... | 27455395 |
| Coagulation factor VII | Ki | = | 1.0 | nM | 9.0 | In Vitro Assay: FVIIa-Xase Ki (37° C.): S2765 (0.5 mM), PCPS (25 μM), calcium ch... | - |
| Kallikrein-1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of human HK1 using H-D-Val-Leu-Arg-AFC as substrate assessed as relea... | 27455395 |
| Coagulation factor VII | Ki | = | 100.0 | nM | 7.0 | In Vitro Assay: Tissue kallikrein-1 (37° C) activity was determined in reactions... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27455395 | 10.1021/acs.jmedchem.6b00469 | ADMET | 8 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Coagulation factor VII/tissue factor | 2 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | Kallikrein-1 | 1 |
| 27455395 | 10.1021/acs.jmedchem.6b00469 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine