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Compound Detail

CHEMBL167855

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CC1=C(C(=O)OC(C)C)C(c2ccccc2[N+](=O)[O-])N(C(N)=O)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167855
Phase Preclinical
Structure Type MOL
InChI Key FCVDBJYRGKUHBC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

362.3
MW (Da)
1.97
ALogP
6
HBA
2
HBD
144.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O6
MW 362.34
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 20.0 nM 7.7 Antihypertensive activity when administered orally to spontaneously hypertensive... 1995904

Literature References

PubMed DOI Target Context # Activities
1995904 10.1021/jm00106a048 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine