Compound Detail
CHEMBL376632
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Basic Information
| ChEMBL ID | CHEMBL376632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBCGUKCXRVUULK-QGZVFWFLSA-N |
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
6
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.03
ALogP
8
HBA
1
HBD
94.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 9.54 | 9.54 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.775 | 14.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 4.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 150.0 | mL.min-1.g-1 | Homo sapiens |
| F | 21.0 | % | Rattus norvegicus |
| F | 71.0 | % | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Rattus norvegicus |
| T1/2 | 2.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 0.29 | nM | 9.54 | Inhibition of cytokine-induced iNOS expressed in human A172 cells assessed as in... | 17315988 |
| Unchecked | IC50 | = | 14.0 | nM | 7.85 | Inhibition of tetracycline system-induced human NOS expressed in SF9 cells | 17315988 |
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of vaccinia virus system-induced human NOS expressed in BSC1 cells | 17315988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17315988 | 10.1021/jm061319i | Unchecked | 6 |
| 17315988 | 10.1021/jm061319i | Rattus norvegicus | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 17315988 | 10.1021/jm061319i | Canis familiaris | 3 |
| 17315988 | 10.1021/jm061319i | Nitric oxide synthase, inducible | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine