Compound Detail
CHEMBL169946
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N=C(N)NCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1ccccn1
Basic Information
| ChEMBL ID | CHEMBL169946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXCKDSSZBUCQET-PMVMPFDFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
0.85
ALogP
6
HBA
4
HBD
161.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease 1 CHEMBL209 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.47 | 6.47 | 340.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | IC50 | = | 160.0 | nM | 6.8 | In vitro inhibitory activity against human trypsin | 10206546 |
| Prothrombin | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human Thrombin | 10206546 |
| Prothrombin | IC50 | = | 340.0 | nM | 6.47 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Prothrombin | 1 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Serine protease 1 | 1 |
| 10206546 | 10.1016/s0960-894x(99)00096-7 | Thrombin & trypsin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine