Compound Detail
CHEMBL179210
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N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1)C(=O)c1nc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL179210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRXHPMDKEZLJQE-GEVKEYJPSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
596.8
MW (Da)
4.44
ALogP
6
HBA
4
HBD
141.3
PSA (Ų)
0.08
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.96 | 8.735 | 1.1 | 2 |
| Prothrombin CHEMBL204 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.1 | nM | 8.96 | Binding affinity determined against human alpha thrombin | 15771442 |
| Prothrombin | Ki | = | 3.1 | nM | 8.51 | Inhibition constant against human alpha thrombin | 15771442 |
| Prothrombin | IC50 | = | 11.0 | nM | 7.96 | Inhibitory concentration against human alpha thrombin | 15771442 |
| Serine protease 1 | Ki | = | 22.0 | nM | 7.66 | Binding affinity against bovine trypsin | 15771442 |
| Homo sapiens | IC50 | = | 29.0 | nM | 7.54 | Inhibitory concentration against gel filtered platelet aggregation induced by al... | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 3 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 1 |
| 15771442 | 10.1021/jm0303857 | Homo sapiens | 1 |
| 15771442 | 10.1021/jm0303857 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine