Compound Detail
CHEMBL275206
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Oc1ccc2c(Cc3ccc(CN4CCCC4)c(Br)c3)c(-c3ccc(OCCN4CCCC4)cc3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL275206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVDZMCVSIVITGR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
591.6
MW (Da)
7.70
ALogP
5
HBA
1
HBD
35.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.68 | 8.68 | 2.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.1 | nM | 8.68 | 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 |
| 10691691 | 10.1021/jm9903388 | ADMET | 2 |
| 10866380 | 10.1016/s0960-894x(00)00211-0 | Prothrombin | 1 |
| 10201846 | 10.1016/s0960-894x(99)00074-8 | NON-PROTEIN TARGET | 1 |
| 12036355 | 10.1021/jm0200299 | Prothrombin | 1 |
| 10691691 | 10.1021/jm9903388 | Prothrombin | 1 |
| 10691691 | 10.1021/jm9903388 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine