Compound Detail
CHEMBL141676
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CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
Basic Information
| ChEMBL ID | CHEMBL141676 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICMSWQUELAGTTR-FHWLQOOXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
-0.02
ALogP
7
HBA
4
HBD
186.3
PSA (Ų)
0.07
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Trypsin II CHEMBL4472 | IC50 | 8.92 | 8.92 | 1.2 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.52 | 6.52 | 301.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1.2 | nM | 8.92 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
| Trypsin II | IC50 | = | 1.2 | nM | 8.92 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
| Coagulation factor X | IC50 | = | 301.0 | nM | 6.52 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917638 | 10.1021/jm960607j | Prothrombin | 1 |
| 8917638 | 10.1021/jm960607j | Trypsin II | 1 |
| 8917638 | 10.1021/jm960607j | Coagulation factor X | 1 |
| 8917638 | 10.1021/jm960607j | Thrombin & trypsin | 1 |
| 8917638 | 10.1021/jm960607j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine