Compound Detail
CHEMBL54520
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Cc1c(-c2cccnc2)n(CCCCP(=O)(O)OC2CCc3ccccc3N(CC(=O)O)C2=O)c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL54520 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZSBKICHQOPSHU-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
5.43
ALogP
6
HBA
2
HBD
122.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thromboxane-A synthase CHEMBL1835 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Angiotensin-converting enzyme CHEMBL4074 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thromboxane-A synthase | IC50 | = | 20.0 | nM | 7.7 | Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in v... | 8021921 |
| Angiotensin-converting enzyme | IC50 | = | 30.0 | nM | 7.52 | 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