Compound Detail
CHEMBL30054
DPOC-4088 Phase I
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Phase I
Basic Information
| ChEMBL ID | CHEMBL30054 |
| Name | DPOC-4088 |
| Phase | Phase I |
| Structure Type | MOL |
| InChI Key | AATHXZYXWMKUFC-UHFFFAOYSA-N |
1
Targets
7
Activities
1
Assay Types
20
PK Parameters
20
Publications
3
Known Names
1
Indications
Molecular Properties
452.8
MW (Da)
2.35
ALogP
7
HBA
2
HBD
101.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Indications
Venous Thrombosis
Activity Summary
Ki 7 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.28 | 8.28 | 5.2 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.2 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 1380.0 | nM | Canis lupus familiaris |
| Cmax | 1160.0 | nM | Canis lupus familiaris |
| Cmax | 1060.0 | nM | Rattus norvegicus |
| Cmax | 310.0 | nM | Macaca mulatta |
| Cmax | 1710.0 | nM | Chlorocebus aethiops |
| F | 66.0 | % | Canis lupus familiaris |
| F | 23.0 | % | Rattus norvegicus |
| F | 5.2 | % | Macaca mulatta |
| F | 66.0 | % | Chlorocebus aethiops |
| F | 66.0 | % | Canis lupus familiaris |
| T1/2 | 6.6 | hr | Canis lupus familiaris |
| T1/2 | 4.48 | hr | Canis lupus familiaris |
| T1/2 | 0.42 | hr | Rattus norvegicus |
| T1/2 | 0.73 | hr | Macaca mulatta |
| T1/2 | 1.6 | hr | Chlorocebus aethiops |
| T1/2 | 4.5 | hr | Canis lupus familiaris |
| T1/2 | 0.075 | hr | Canis lupus familiaris |
| T1/2 | 6.6 | hr | Canis lupus familiaris |
| Vd | 0.62 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 5.2 | nM | 8.28 | Inhibitory constant against thrombin (IIa) | 12570369 |
| Prothrombin | Ki | = | 5.2 | nM | 8.28 | Inhibitory activity against human thrombin | 12657281 |
| Prothrombin | Ki | = | 5.2 | nM | 8.28 | Inhibitory potency against human thrombin | 15163182 |
| Prothrombin | Ki | = | 5.2 | nM | 8.28 | Binding affinity against thrombin in human plasma | 15911253 |
| Prothrombin | Ki | = | 5.2 | nM | 8.28 | Inhibition of thrombin (unknown origin) | 29407959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570369 | 10.1021/jm020311f | ADMET | 6 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Canis familiaris | 5 |
| 12570369 | 10.1021/jm020311f | Canis familiaris | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 12570369 | 10.1021/jm020311f | Rattus norvegicus | 2 |
| 12570369 | 10.1021/jm020311f | Rhesus monkey | 2 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | ADMET | 2 |
| 15163182 | 10.1021/jm030303e | Prothrombin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Trypsin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Prothrombin | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Plasma | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | No relevant target | 1 |
| 29407959 | 10.1016/j.ejmech.2018.01.067 | Canis familiaris | 1 |
| 15911253 | 10.1016/j.bmcl.2005.03.110 | Tissue factor | 1 |
| 15911253 | 10.1016/j.bmcl.2005.03.110 | Prothrombin | 1 |
| 15163182 | 10.1021/jm030303e | Canis familiaris | 1 |
| 12570369 | 10.1021/jm020311f | Prothrombin | 1 |
| 12657281 | 10.1016/s0960-894x(03)00099-4 | Prothrombin | 1 |
| 12570369 | 10.1021/jm020311f | NON-PROTEIN TARGET | 1 |
| 12570369 | 10.1021/jm020311f | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine