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Compound Detail

CHEMBL501819

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Cc1ccc2c([N+](=O)[O-])cc(C(=O)NCc3ccc(F)cc3)c(O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501819
Phase Preclinical
Structure Type MOL
InChI Key VCCDYZYMOYRKHN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

355.3
MW (Da)
3.23
ALogP
5
HBA
2
HBD
105.4
PSA (Ų)
0.55
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 C18H14FN3O4
MW 355.33
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spinacia oleracea
CHEMBL612824
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spinacia oleracea IC50 = 95000.0 nM 4.02 Herbicidal activity in Spinacia oleracea assessed as inhibition of photosyntheti... 18342517

Literature References

PubMed DOI Target Context # Activities
18342517 10.1016/j.bmc.2008.02.065 No relevant target 1
18342517 10.1016/j.bmc.2008.02.065 Spinacia oleracea 1
18342517 10.1016/j.bmc.2008.02.065 Chlorella vulgaris 1

Data from ChEMBL 36 via Core Engine