Compound Detail
CHEMBL352039
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL352039 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | BZGZTAKGLPGMAV-QZTJIDSGSA-N |
7
Targets
8
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
608.8
MW (Da)
-1.06
ALogP
9
HBA
9
HBD
258.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.3
Ki 1 meas. best 10.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 10.89 | 10.89 | 0.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 6.51 | 6.51 | 309.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 6.48 | 6.48 | 329.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.013 | nM | 10.89 | In vitro binding affinity towards factor Xa | 12639567 |
| Coagulation factor X | IC50 | = | 0.5 | nM | 9.3 | In vitro inhibitory activity against factor Xa | 12639567 |
| Serine protease 1 | IC50 | = | 0.8 | nM | 9.1 | Inhibitory activity against Trypsin | 12639567 |
| Unchecked | IC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against Kallikrein | 12639567 |
| Plasminogen | IC50 | = | 309.0 | nM | 6.51 | Inhibitory activity against Plasmin | 12639567 |
| Tissue-type plasminogen activator | IC50 | = | 329.0 | nM | 6.48 | Inhibitory activity against tissue plasminogen activator (tissue plasminogen act... | 12639567 |
| Vitamin K-dependent protein C | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory activity against activated protein C (aPC) | 12639567 |
| Prothrombin | IC50 | = | 10000.0 | nM | 5.0 | In vitro inhibitory activity against serine protease thrombin | 12639567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Coagulation factor X | 4 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Unchecked | 3 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Oryctolagus cuniculus | 2 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Prothrombin | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Serine protease 1 | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Tissue-type plasminogen activator | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Vitamin K-dependent protein C | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Plasminogen | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | NON-PROTEIN TARGET | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | ADMET | 1 |
| 12639567 | 10.1016/s0960-894x(02)01037-5 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine