Compound Detail
CHEMBL121608
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N=C(N)NC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL121608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCLVITMPBHXTDG-CABCVRRESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
-0.49
ALogP
6
HBA
6
HBD
177.7
PSA (Ų)
0.20
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of thrombin (IIa) | 9934479 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | 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 |
Data from ChEMBL 36 via Core Engine