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Compound Detail

CHEMBL1090497

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Cc1c(CN(C)CCCC(O)(P(=O)(O)O)P(=O)(O)O)no[n+]1[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090497
Phase Preclinical
Structure Type MOL
InChI Key GETLTRHZHJUCEZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

375.2
MW (Da)
-1.17
ALogP
7
HBA
5
HBD
191.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H19N3O9P2
MW 375.21
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.43

Activity Summary

EC50 1 meas. best 4.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 4.35 4.35 45000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 45000.0 nM 4.35 Vasodilatory activity in Wistar rat endothelium-intact thoracic aortic strip ass... 20299227

Literature References

PubMed DOI Target Context # Activities
20299227 10.1016/j.bmc.2010.02.058 Aorta 3
20299227 10.1016/j.bmc.2010.02.058 Hydroxyapatite 2
20299227 10.1016/j.bmc.2010.02.058 RAW264.7 1

Data from ChEMBL 36 via Core Engine