Compound Detail
CHEMBL480840
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CC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL480840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSMMRJJVQPCURX-RDTSDOJCSA-N |
| Parent Compound | CHEMBL1186854 |
| Active Moiety | CHEMBL1186854 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
-2.16
ALogP
7
HBA
6
HBD
175.3
PSA (Ų)
0.10
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nitric oxide synthase 1 CHEMBL3048 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
| Nitric oxide synthase 3 CHEMBL4802 | Ki | 3.89 | 3.89 | 128000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nitric oxide synthase 1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of rat recombinant nNOS expressed in Escherichia coli by hemoglobin c... | 19125620 |
| Nitric oxide synthase, inducible | Ki | = | 29000.0 | nM | 4.54 | Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin... | 19125620 |
| Nitric oxide synthase 3 | Ki | = | 128000.0 | nM | 3.89 | Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobi... | 19125620 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19125620 | 10.1021/jm801220a | Unchecked | 2 |
| 19125620 | 10.1021/jm801220a | Nitric oxide synthase 1 | 1 |
| 19125620 | 10.1021/jm801220a | Nitric oxide synthase 3 | 1 |
| 19125620 | 10.1021/jm801220a | Nitric oxide synthase, inducible | 1 |
Data from ChEMBL 36 via Core Engine