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Compound Detail

CHEMBL2046856

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CCOc1ccc([N+](=O)[O-])cc1C(=O)NN(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2046856
Phase Preclinical
Structure Type MOL
InChI Key GSFFKDVIADZFPT-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.48
ALogP
5
HBA
1
HBD
84.7
PSA (Ų)
0.48
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 C21H19N3O4
MW 377.40
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 14200.0 nM 4.85 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 by Alam... 22738640

Literature References

PubMed DOI Target Context # Activities
22738640 10.1016/j.bmcl.2012.06.004 Unchecked 1
22738640 10.1016/j.bmcl.2012.06.004 L6 1
22738640 10.1016/j.bmcl.2012.06.004 Trypanosoma brucei rhodesiense 1

Data from ChEMBL 36 via Core Engine