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Compound Detail

CHEMBL4097686

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O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1cccc(-c3ccc(F)cc3)n1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4097686
Phase Preclinical
Structure Type MOL
InChI Key YCGXOOIDVMCISN-OAHLLOKOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

370.3
MW (Da)
2.97
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15FN4O4
MW 370.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 6.92 6.92 120.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 6.44 6.44 360.0 1
Leishmania infantum
CHEMBL612848
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 120.0 nM 6.92 Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... 29461823
Trypanosoma cruzi IC50 = 360.0 nM 6.44 Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... 29461823
Leishmania infantum IC50 = 730.0 nM 6.14 Antileishmanial activity against Leishmania infantum amastigotes infected in mou... 29461823

Literature References

PubMed DOI Target Context # Activities
29461823 10.1021/acs.jmedchem.7b01581 No relevant target 2
29461823 10.1021/acs.jmedchem.7b01581 Liver 2
29461823 10.1021/acs.jmedchem.7b01581 Leishmania donovani 1
29461823 10.1021/acs.jmedchem.7b01581 Leishmania infantum 1
29461823 10.1021/acs.jmedchem.7b01581 Trypanosoma cruzi 1
29461823 10.1021/acs.jmedchem.7b01581 Trypanosoma brucei 1
29461823 10.1021/acs.jmedchem.7b01581 MRC5 1
29461823 10.1021/acs.jmedchem.7b01581 ADMET 1

Data from ChEMBL 36 via Core Engine