Compound Detail
CHEMBL1800526
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Basic Information
| ChEMBL ID | CHEMBL1800526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCNCDRDHFQNSFX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
333.2
MW (Da)
2.91
ALogP
4
HBA
1
HBD
63.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.73 | 6.73 | 186.2 | 1 |
| Nitric oxide synthase 1 CHEMBL3568 | IC50 | 5.08 | 5.08 | 8317.6 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.06 | 4.06 | 87096.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.2 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 23.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 29.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 186.21 | nM | 6.73 | Inhibition of human iNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 1 | IC50 | = | 8317.64 | nM | 5.08 | Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
| Nitric oxide synthase 3 | IC50 | = | 87096.36 | nM | 4.06 | Inhibition of human eNOS assessed as inhibition of [3H]L-arginine to [3H]L-citru... | 21684157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 4 |
| 21684157 | 10.1016/j.bmcl.2011.05.073 | Nitric oxide synthase, inducible | 1 |
| 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine