Compound Detail
CHEMBL232827
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Basic Information
| ChEMBL ID | CHEMBL232827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHOPJGKEAIIIDF-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.64
ALogP
6
HBA
0
HBD
48.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A 172 CHEMBL614512 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.28 | ug ml-1 | Rattus norvegicus |
| AUC | 2600.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 128.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 0.8 | μg/mL | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A 172 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of nitric oxide formation in human A172 cells | 17368901 |
| Nitric oxide synthase, inducible | IC50 | = | 72.0 | nM | 7.14 | 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 | Rattus norvegicus | 8 |
| 17368901 | 10.1016/j.bmcl.2007.02.053 | Liver microsomes | 2 |
| 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 | ADMET | 1 |
| 17368901 | 10.1016/j.bmcl.2007.02.053 | Nitric oxide sythases; iNOS & nNOS | 1 |
| 17368901 | 10.1016/j.bmcl.2007.02.053 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine