Compound Detail
CHEMBL1738840
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Basic Information
| ChEMBL ID | CHEMBL1738840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBOCDKFRGBOOFO-UHFFFAOYSA-N |
3
Targets
7
Activities
1
Assay Types
5
PK Parameters
13
Publications
1
Known Names
Molecular Properties
254.3
MW (Da)
2.15
ALogP
4
HBA
1
HBD
63.7
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 7.09 | 7.08 | 81.3 | 2 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 4.86 | 4.815 | 13803.8 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 36.83 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 18.89 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 8808.84 | nM | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 81.28 | nM | 7.09 | Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase, inducible | IC50 | = | 86.0 | nM | 7.07 | Inhibition of human iNOS transfected in baculovirus infected Sf9 cells assessed ... | 36063653 |
| Cytochrome P450 2C9 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of CYP2C9 | 21684157 |
| Nitric oxide synthase 1 | IC50 | = | 13803.84 | nM | 4.86 | Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 1 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of human nNOS transfected in baculovirus infected Sf9 cells assessed ... | 36063653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Rattus norvegicus | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase, inducible | 2 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase 3 | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase 1 | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Cytochrome P450 2C9 | 1 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 1 | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase 3 | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide synthase, inducible | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Unchecked | 1 |
| 36063653 | 10.1016/j.bmc.2022.116970 | Nitric oxide sythases; iNOS & nNOS | 1 |
Data from ChEMBL 36 via Core Engine