Compound Detail
CHEMBL3360596
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O=C(CCCCNC(=O)c1cc(-c2ccc(O)c(C(=O)O)c2)on1)Nc1ccc(N2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3360596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLZKROSAVZOLEZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
508.5
MW (Da)
3.12
ALogP
8
HBA
4
HBD
154.2
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.2 | 4.2 | 63000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 63000.0 | nM | 4.2 | Inhibition of Yersinia pestis YopH using p-nitrophenol as substrate by spectroph... | 25468042 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25468042 | 10.1016/j.bmc.2014.10.042 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine