Compound Detail
CHEMBL147988
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N=C(N)N1CCc2ccc(OC(C(=O)O)c3ccc(O[C@H]4CCN(C(=N)N)C4)cc3)cc2C1
Basic Information
| ChEMBL ID | CHEMBL147988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEMVTEALAWDZSJ-XJDOXCRVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
1.49
ALogP
5
HBA
5
HBD
162.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 200.0 | nM | 6.7 | The inhibition constant against human Coagulation factor X | 9836616 |
| Trypsin | Ki | = | 1000.0 | nM | 6.0 | The inhibition constant against human trypsin | 9836616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9836616 | 10.1021/jm9800402 | Prothrombin | 2 |
| 9836616 | 10.1021/jm9800402 | Coagulation factor X | 1 |
| 9836616 | 10.1021/jm9800402 | Trypsin | 1 |
| 9836616 | 10.1021/jm9800402 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine