Compound Detail
CHEMBL425383
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Cc1ccc(S(=O)(=O)N(C)NC(=O)C2C[C@@H](S)CN2S(=O)(=O)c2ccc3ccccc3c2)cc1
Basic Information
| ChEMBL ID | CHEMBL425383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJCTWYALBIKBLC-LCQOSCCDSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
2.56
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 CHEMBL4791 | IC50 | 7.21 | 6.405 | 61.3 | 2 |
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.62 | 4.61 | 24000.0 | 2 |
| Neprilysin CHEMBL1944 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Endothelin-converting enzyme 1 | IC50 | = | 61.3 | nM | 7.21 | Inhibitory concentration against human ECE-1 by RIA | 15658862 |
| Endothelin-converting enzyme 1 | IC50 | = | 2530.0 | nM | 5.6 | Inhibitory concentration against human ECE-1 expressed in MDCK cells | 15658862 |
| Angiotensin-converting enzyme | IC50 | = | 14600.0 | nM | 4.84 | Inhibitory concentration against human angiotensin I converting enzyme | 15658862 |
| NON-PROTEIN TARGET | IC50 | = | 24000.0 | nM | 4.62 | Inhibitory concentration against DNA synthesis in LNZ308 glioblastoma cells | 15658862 |
| NON-PROTEIN TARGET | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory concentration againstDNA synthesis in LN18 glioblastoma cells | 15658862 |
| Neprilysin | IC50 | = | 39200.0 | nM | 4.41 | Inhibitory concentration against Neprilysin | 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