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Compound Detail

CHEMBL557896

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CC(=O)Oc1ccccc1C(=O)OC(C)OC(=O)c1ccc(SCCCO[N+](=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557896
Phase Preclinical
Structure Type MOL
InChI Key KDGBMDUAHQCXQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
3.66
ALogP
10
HBA
0
HBD
131.3
PSA (Ų)
0.09
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21NO9S
MW 463.46
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

EC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 6.85 6.85 140.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 144.6 - Homo sapiens
T1/2 0.07333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 140.0 nM 6.85 Vasodilatory activity in Wistar rat endothelium-denuded thoracic aortic ring ass... 20560642

Literature References

PubMed DOI Target Context # Activities
20560642 10.1021/jm900587h Aorta 3
20560642 10.1021/jm900587h Serum 3
20560642 10.1021/jm900587h No relevant target 2
20560642 10.1021/jm900587h NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine