Compound Detail
CHEMBL363003
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CN[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL363003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRTPYDSQVTWARE-VDZZXDNDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
541.7
MW (Da)
2.18
ALogP
7
HBA
4
HBD
155.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Ki 1 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL3769 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Prothrombin CHEMBL204 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 1.2 | nM | 8.92 | Binding affinity against bovine trypsin | 15771442 |
| Prothrombin | IC50 | = | 5.3 | nM | 8.28 | Inhibitory concentration against human alpha thrombin | 15771442 |
| Homo sapiens | IC50 | = | 17.0 | nM | 7.77 | 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