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Compound Detail

CHEMBL3929012

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

Basic Information

ChEMBL ID CHEMBL3929012
Phase Preclinical
Structure Type MOL
InChI Key DECRBJOCRLFAGU-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
2.91
ALogP
9
HBA
2
HBD
136.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H40N6O6
MW 520.63
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -1.21

Activity Summary

IC50 3 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.51 5.3167 3100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Antileishmanial against of Leishmania donovani LV9 intramacrophage amastigotes i... 27793448
NON-PROTEIN TARGET IC50 = 3200.0 nM 5.5 Antitrypanosomal against bloostream forms of Trypanosoma brucei gambiense FeoITM... 27793448
NON-PROTEIN TARGET IC50 = 11500.0 nM 4.94 Antileishmanial against of Leishmania donovani LV9 axenic amastigotes after 72 h... 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 3
27793448 10.1016/j.bmc.2016.10.013 Mus musculus 1

Data from ChEMBL 36 via Core Engine