Compound Detail
CHEMBL416795
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NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL416795 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEBIKUOIXHBWMY-FEROLFGZSA-N |
2
Targets
4
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
2.77
ALogP
4
HBA
3
HBD
101.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.0 | 10.0 | 0.1 | 3 |
| Serine protease 1 CHEMBL209 | Ki | 7.03 | 7.03 | 94.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | - | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.1 | nM | 10.0 | Inhibitory activity against human thrombin | 9171866 |
| Prothrombin | Ki | = | 0.1 | nM | 10.0 | Binding affinity towards thrombin | 9083470 |
| Prothrombin | Ki | = | 0.1 | nM | 10.0 | Binding affinity towards thrombin was determined | 9464370 |
| Serine protease 1 | Ki | = | 94.0 | nM | 7.03 | Inhibitory activity against human trypsin | 9171866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9171866 | 10.1021/jm970140s | Prothrombin | 1 |
| 9171866 | 10.1021/jm970140s | Serine protease 1 | 1 |
| 9171866 | 10.1021/jm970140s | No relevant target | 1 |
| 9083470 | 10.1021/jm960762y | Prothrombin | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Rattus norvegicus | 1 |
| 9464370 | 10.1021/jm9705014 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine