Compound Detail
CHEMBL193490
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O=C(S[C@@H]1C[C@@H](COCc2cc(F)c(F)cc2F)N(C(=O)Oc2cccc3c2OCCO3)C1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL193490 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZHWIRWAHWQBBD-VQTJNVASSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
5.61
ALogP
7
HBA
0
HBD
74.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.3 | 6.81 | 49.7 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.75 | 4.725 | 18000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 49.7 | nM | 7.3 | Inhibitory concentration against human ECE-1 by RIA | 15658862 |
| Endothelin-converting enzyme 1 | IC50 | = | 480.5 | nM | 6.32 | Inhibitory concentration against human ECE-1 expressed in MDCK cells | 15658862 |
| NON-PROTEIN TARGET | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory concentration against DNA synthesis in LN18 glioblastoma cells | 15658862 |
| NON-PROTEIN TARGET | IC50 | = | 20000.0 | nM | 4.7 | Inhibitory concentration against DNA synthesis in LNZ308 glioblastoma cells | 15658862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15658862 | 10.1021/jm040857x | Endothelin-converting enzyme 1 | 2 |
| 15658862 | 10.1021/jm040857x | NON-PROTEIN TARGET | 2 |
| 15658862 | 10.1021/jm040857x | Angiotensin-converting enzyme | 1 |
| 15658862 | 10.1021/jm040857x | Neprilysin | 1 |
Data from ChEMBL 36 via Core Engine