Compound Detail
CHEMBL41289
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CC(C)CC(NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL41289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPHBZEQOLSRPAK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
0.23
ALogP
8
HBA
8
HBD
210.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Ki 1 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin-converting enzyme CHEMBL1808 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Thermolysin CHEMBL3392 | Ki | 7.55 | 7.55 | 28.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin-converting enzyme | IC50 | = | 5.012 | nM | 8.3 | Inhibition of angiotensin I converting enzyme in silico | 9379435 |
| Thermolysin | Ki | = | 28.18 | nM | 7.55 | pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki ... | 11931613 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9379435 | 10.1021/jm970211n | Angiotensin-converting enzyme | 1 |
| 11931613 | 10.1021/jm011039x | Thermolysin | 1 |
Data from ChEMBL 36 via Core Engine