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Compound Detail

CHEMBL3973073

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CC(C)(C)OC(=O)NCCCNC(=O)COn1nnc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3973073
Phase Preclinical
Structure Type MOL
InChI Key ZAFUYWFJQIPGGP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
0.89
ALogP
7
HBA
2
HBD
107.4
PSA (Ų)
0.72
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 C16H23N5O4
MW 349.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.60

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.54 4.395 28800.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 28800.0 nM 4.54 Antitrypanosomal against bloostream forms of Trypanosoma brucei gambiense FeoITM... 27793448
NON-PROTEIN TARGET IC50 = 56700.0 nM 4.25 Antileishmanial against of Leishmania donovani LV9 intramacrophage amastigotes i... 27793448

Literature References

PubMed DOI Target Context # Activities
27793448 10.1016/j.bmc.2016.10.013 NON-PROTEIN TARGET 3
27793448 10.1016/j.bmc.2016.10.013 Unchecked 2
27793448 10.1016/j.bmc.2016.10.013 Mus musculus 1

Data from ChEMBL 36 via Core Engine