Compound Detail
CHEMBL342604
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N=C(N)N1CCC[C@H](C[C@@H](C=O)NC(=O)CN2CCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1
Basic Information
| ChEMBL ID | CHEMBL342604 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DATYERRDSFNBDN-AABGKKOBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
-0.22
ALogP
6
HBA
4
HBD
165.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 7.54 | 7.54 | 28.8 | 1 |
| Trypsin II CHEMBL4472 | IC50 | 4.22 | 4.22 | 60700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 28.8 | nM | 7.54 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
| Trypsin II | IC50 | = | 60700.0 | nM | 4.22 | 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