Compound Detail
CHEMBL301730
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O=C([O-])CN1C(=O)C(OP(=O)([O-])CCCCc2ccccc2)CCc2ccccc21.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL301730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGTJLIKOKJIUJR-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1206729 |
| Active Moiety | CHEMBL1206729 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.4
MW (Da)
3.64
ALogP
4
HBA
2
HBD
104.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 20.0 | nM | 7.7 | Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from ra... | 8021921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8021921 | 10.1021/jm00038a011 | Angiotensin-converting enzyme | 1 |
| 8021921 | 10.1021/jm00038a011 | Thromboxane-A synthase | 1 |
Data from ChEMBL 36 via Core Engine