Compound Detail
CHEMBL233031
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Basic Information
| ChEMBL ID | CHEMBL233031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYDUFQIZMRXXFB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
3.68
ALogP
6
HBA
1
HBD
51.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A 172 CHEMBL614512 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A 172 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of nitric oxide formation in human A172 cells | 17368901 |
| Nitric oxide synthase, inducible | IC50 | = | 120.0 | nM | 6.92 | Inhibition of tetracycline-induced iNOS expressed in SF9 cells | 17368901 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17368901 | 10.1016/j.bmcl.2007.02.053 | A 172 | 1 |
| 17368901 | 10.1016/j.bmcl.2007.02.053 | Nitric oxide synthase, inducible | 1 |
| 17368901 | 10.1016/j.bmcl.2007.02.053 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine