Compound Detail
CHEMBL287807
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Basic Information
| ChEMBL ID | CHEMBL287807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVSDNGWLTSTWIU-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
411.9
MW (Da)
2.85
ALogP
5
HBA
2
HBD
117.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.89 | 8.2233 | 1.3 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
| Trypsin-2 CHEMBL3159 | Ki | 4.34 | 4.34 | 46000.0 | 1 |
| Chymotrypsin-C CHEMBL2386 | Ki | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.3 | nM | 8.89 | Inhibitory constant against human alpha thrombin | 10636229 |
| Prothrombin | Ki | = | 13.0 | nM | 7.89 | Compound was evaluated for inhibition of Thrombin | 10636250 |
| Prothrombin | Ki | = | 13.0 | nM | 7.89 | Compound was tested in vitro for its ability to inhibit serine protease thrombin... | 9873397 |
| Serine protease 1 | Ki | = | 42000.0 | nM | 4.38 | Compound was evaluated for inhibition of Trypsin | 10636250 |
| Trypsin-2 | Ki | = | 46000.0 | nM | 4.34 | Compound was tested in vitro for its ability to inhibit serine protease trypsin ... | 9873397 |
| Chymotrypsin-C | Ki | = | 49000.0 | nM | 4.31 | Compound was tested in vitro for its ability to inhibit serine protease chymotry... | 9873397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10636229 | 10.1016/s0960-894x(99)00632-0 | Prothrombin | 1 |
| 10636250 | 10.1016/s0960-894x(99)00616-2 | Prothrombin | 1 |
| 10636250 | 10.1016/s0960-894x(99)00616-2 | Coagulation factor X | 1 |
| 10636250 | 10.1016/s0960-894x(99)00616-2 | Chymotrypsin-C | 1 |
| 10636250 | 10.1016/s0960-894x(99)00616-2 | Serine protease 1 | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Prothrombin | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Coagulation factor X | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Plasminogen | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Urokinase-type plasminogen activator | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Trypsin-2 | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Chymotrypsin-C | 1 |
| 9873397 | 10.1016/s0960-894x(98)00290-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine