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Compound Detail

CHEMBL3330202

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O=[N+]([O-])c1ccc([C@@H]2C[C@H]3Cc4cc(OC(F)(F)F)ccc4N2O3)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3330202
Phase Preclinical
Structure Type MOL
InChI Key BVQSSPVXVNXSRY-PWSUYJOCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

356.3
MW (Da)
3.89
ALogP
6
HBA
0
HBD
78.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11F3N2O5
MW 356.26
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 4.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania infantum
CHEMBL612848
 IC50 4.18 4.18 66600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania infantum IC50 = 66600.0 nM 4.18 Antiparasitic activity against promastigote stage of Leishmania infantum infecte... 25173828

Literature References

PubMed DOI Target Context # Activities
25173828 10.1016/j.ejmech.2014.08.055 Trypanosoma cruzi 2
25173828 10.1016/j.ejmech.2014.08.055 Leishmania infantum 2
25173828 10.1016/j.ejmech.2014.08.055 Vero 1
25173828 10.1016/j.ejmech.2014.08.055 Unchecked 1
25173828 10.1016/j.ejmech.2014.08.055 THP-1 1

Data from ChEMBL 36 via Core Engine