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Compound Detail

CHEMBL141111

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COc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141111
Phase Preclinical
Structure Type MOL
InChI Key FVTJUOOTAPHUDF-UXBLZVDNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)
3.52
ALogP
6
HBA
0
HBD
87.9
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17NO6
MW 343.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 4.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 4.65 4.65 22500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 22500.0 nM 4.65 Inhibition of [3H]hypoxanthine incorporation in Plasmodium falciparum K1 11728189

Literature References

PubMed DOI Target Context # Activities
22310230 10.1016/j.bmcl.2011.12.141 Androgen receptor 4
11728189 10.1021/jm0101747 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine