Compound Detail
CHEMBL457155
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CC(C)=CC(=O)C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC[C@@H]5[C@](C)(CC[C@H]6OC(=O)[C@@]56C)[C@H]4CC[C@@]3(C)[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL457155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAKRLLAUOQEYFN-PQNCNOJFSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
5.57
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.4 | 7.85 | 4.0 | 2 |
| Serine protease 1 CHEMBL209 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| Chymotrypsin-C CHEMBL2386 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 4.0 | nM | 8.4 | Inhibition of thrombin | 9873654 |
| Prothrombin | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human thrombin by fibrinogen-clot assay | 9834145 |
| Serine protease 1 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of trypsin | 9873654 |
| Chymotrypsin-C | IC50 | = | 70.0 | nM | 7.16 | Compound was evaluated for the inhibition of Chymotrypsinogen | 9873654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873654 | 10.1016/s0960-894x(98)00531-9 | Prothrombin | 1 |
| 9873654 | 10.1016/s0960-894x(98)00531-9 | Serine protease 1 | 1 |
| 9873654 | 10.1016/s0960-894x(98)00531-9 | Chymotrypsin-C | 1 |
| 9873654 | 10.1016/s0960-894x(98)00531-9 | Coagulation factor X | 1 |
| 9873654 | 10.1016/s0960-894x(98)00531-9 | Neutrophil elastase | 1 |
| 9834145 | 10.1021/np970464j | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine