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Compound Detail

CHEMBL4162608

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CC(C)(C)OC(=O)NCCOCCOCCNCc1cc(=O)[nH]c2c([N+](=O)[O-])cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4162608
Phase Preclinical
Structure Type MOL
InChI Key RKUIPDJQIARLHH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.08
ALogP
8
HBA
3
HBD
144.8
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O7
MW 450.49
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 2500.0 nM 5.6 Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei bru... 29885575

Literature References

PubMed DOI Target Context # Activities
29885575 10.1016/j.ejmech.2018.06.001 Leishmania infantum 1
29885575 10.1016/j.ejmech.2018.06.001 HepG2 1
29885575 10.1016/j.ejmech.2018.06.001 Trypanosoma brucei brucei 1

Data from ChEMBL 36 via Core Engine