Compound Detail
CHEMBL120012
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N=C(N)NC(=O)c1ccc(NOC(=O)CN(C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)C2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL120012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXNCTSMGYYKERU-OAQYLSRUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
530.6
MW (Da)
1.96
ALogP
8
HBA
6
HBD
186.9
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of thrombin (IIa) | 9934479 |
| Unchecked | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of trypsin | 9934479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9934479 | 10.1016/s0960-894x(98)00650-7 | Prothrombin | 1 |
| 9934479 | 10.1016/s0960-894x(98)00650-7 | Unchecked | 1 |
| 9934479 | 10.1016/s0960-894x(98)00650-7 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine