Compound Detail
CHEMBL1204422
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COC(=O)[C@@H](CCC/N=C(/N)N[N+](=O)[O-])NC(=O)[C@H](N)Cc1ccccc1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL1204422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOARZRDFZVTOLQ-OJERSXHUSA-N |
| Parent Compound | CHEMBL297096 |
| Active Moiety | CHEMBL297096 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
-0.70
ALogP
7
HBA
5
HBD
172.5
PSA (Ų)
0.09
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3568 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 2000.0 | nM | 5.7 | Nitric Oxide Synthase Inhibitory activity tested against bovine brain nNOS (Neur... | 10447959 |
| Nitric oxide synthase 3 | Ki | = | 5000.0 | nM | 5.3 | Nitric Oxide Synthase Inhibitory activity tested against recombinant bovine eNOS... | 10447959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9288162 | 10.1021/jm970200u | Unchecked | 2 |
| 10447959 | 10.1021/jm990111c | Unchecked | 2 |
| 9288162 | 10.1021/jm970200u | Nitric oxide synthase 1 | 1 |
| 9288162 | 10.1021/jm970200u | Nitric oxide synthase, inducible | 1 |
| 9288162 | 10.1021/jm970200u | Nitric oxide synthase 3 | 1 |
| 9288162 | 10.1021/jm970200u | Nitric oxide sythases; iNOS & nNOS | 1 |
| 10447959 | 10.1021/jm990111c | Nitric oxide synthase 1 | 1 |
| 10447959 | 10.1021/jm990111c | Nitric oxide synthase, inducible | 1 |
| 10447959 | 10.1021/jm990111c | Nitric oxide synthase 3 | 1 |
Data from ChEMBL 36 via Core Engine