Compound Detail
CHEMBL414608
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Basic Information
| ChEMBL ID | CHEMBL414608 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTLLMGWJZKFCGF-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
2.83
ALogP
2
HBA
1
HBD
38.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase, inducible CHEMBL4481 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Nitric oxide synthase 1 CHEMBL3048 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4803 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase, inducible | IC50 | = | 550.0 | nM | 6.26 | Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by indu... | 11327580 |
| Nitric oxide synthase 1 | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal ... | 11327580 |
| Nitric oxide synthase 3 | IC50 | = | 80000.0 | nM | 4.1 | Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endo... | 11327580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11327580 | 10.1016/s0960-894x(01)00119-6 | Nitric oxide synthase, inducible | 2 |
| 11327580 | 10.1016/s0960-894x(01)00119-6 | Nitric oxide synthase 1 | 1 |
| 11327580 | 10.1016/s0960-894x(01)00119-6 | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine