Compound Detail
CHEMBL176491
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CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
Basic Information
| ChEMBL ID | CHEMBL176491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNPQCHOSZVJBHP-PDQYLBCOSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
11
Publications
0
Known Names
Molecular Properties
593.7
MW (Da)
1.54
ALogP
8
HBA
5
HBD
193.1
PSA (Ų)
0.08
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
IC50 2 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.7 | 8.7 | 2.0 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Homo sapiens CHEMBL372 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 3.0 | % | Rattus norvegicus |
| T1/2 | 0.4167 | hr | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.0 | nM | 8.7 | Binding affinity determined against human alpha thrombin | 15771442 |
| Prothrombin | Ki | = | 2.0 | nM | 8.7 | Inhibition constant against human alpha thrombin | 15771442 |
| Serine protease 1 | Ki | = | 2.7 | nM | 8.57 | Binding affinity against bovine trypsin | 15771442 |
| Homo sapiens | IC50 | = | 41.0 | nM | 7.39 | Inhibitory concentration of the compound was determined against gel filtered pla... | 15771442 |
| Prothrombin | IC50 | = | 45.0 | nM | 7.35 | Inhibitory concentration against human alpha thrombin | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 4 |
| 15771442 | 10.1021/jm0303857 | Unchecked | 3 |
| 15771442 | 10.1021/jm0303857 | Cavia porcellus | 3 |
| 15771442 | 10.1021/jm0303857 | ADMET | 3 |
| 15771442 | 10.1021/jm0303857 | Oryctolagus cuniculus | 2 |
| 15771442 | 10.1021/jm0303857 | Thrombin and urokinase-type plasminogen activator | 1 |
| 15771442 | 10.1021/jm0303857 | Canis familiaris | 1 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 1 |
| 15771442 | 10.1021/jm0303857 | Homo sapiens | 1 |
| 15771442 | 10.1021/jm0303857 | Thrombin & trypsin | 1 |
| 15771442 | 10.1021/jm0303857 | Thrombin and coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine