Compound Detail
CHEMBL1236167
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O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCN1
Basic Information
| ChEMBL ID | CHEMBL1236167 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNGULIMOMYJRBP-WMZHIEFXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.0
MW (Da)
1.91
ALogP
5
HBA
3
HBD
116.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.4 | 9.145 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.4 | nM | 9.4 | Inhibition of thrombin | 21381769 |
| Prothrombin | Ki | = | 1.3 | nM | 8.89 | Inhibition of factor 2a | 21035339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21035339 | 10.1016/j.bmcl.2010.09.141 | Prothrombin | 1 |
| 21381769 | 10.1021/jm1012374 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine