Compound Detail
CHEMBL200153
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Cc1[nH]cnc1/C=C/CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL200153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBNKUMIZUGCXRO-RJZIKQFVSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
3.00
ALogP
4
HBA
3
HBD
104.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 550.0 | nM | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 1.0 | nM | 9.0 | Binding affinity to thrombin | 16257203 |
| Trypsin | Ki | = | 100.0 | nM | 7.0 | Binding affinity to trypsin | 16257203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Prothrombin | 2 |
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Trypsin | 1 |
| 16257203 | 10.1016/j.bmcl.2005.09.083 | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine