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Compound Detail

CHEMBL357485

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NC(=O)C1CC(NC(=O)[C@@H](N)CCC/N=C(/N)N[N+](=O)[O-])CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL357485
Phase Preclinical
Structure Type MOL
InChI Key IUFRDGFKAVLPFZ-WTIBDHCWSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
-3.48
ALogP
7
HBA
6
HBD
203.8
PSA (Ų)
0.09
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H22N8O4
MW 330.35
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness 0.17

Activity Summary

Ki 3 meas. best 7.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.13 5.83 74.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 74.0 nM 7.13 Inhibitory activity against neuronal nitric oxide synthase 14667223
Unchecked Ki = 29500.0 nM 4.53 Inhibitory activity against Inducible nitric oxide synthase 14667223

Literature References

PubMed DOI Target Context # Activities
14667223 10.1021/jm030301u Unchecked 4
14667223 10.1021/jm030301u Nitric oxide sythases; iNOS & nNOS 1

Data from ChEMBL 36 via Core Engine