Compound Detail
CHEMBL167741
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COc1cc(Cc2c(-c3ccc(OCCN4CCCC4CO)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL167741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHEMVOFVZQDLMK-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
572.8
MW (Da)
6.30
ALogP
7
HBA
2
HBD
65.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.3 | 9.3 | 0.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.5 | nM | 9.3 | Binding inhibition against thrombin was measured by nonlinear regression analysi... | 10201846 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10201846 | 10.1016/s0960-894x(99)00074-8 | Prothrombin | 2 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | ADMET | 2 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine