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Compound Detail

CHEMBL4091750

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CC1(C)Oc2nc([N+](=O)[O-])cn2CC1OCc1ccc(OC(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4091750
Phase Preclinical
Structure Type MOL
InChI Key CSTJQZUZSADMFZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.3
MW (Da)
3.45
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.58
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 C16H16F3N3O5
MW 387.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.28

Activity Summary

IC50 4 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.28 6.28 530.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.66 5.66 2200.0 1
Leishmania donovani
CHEMBL367
 IC50 5.26 5.26 5500.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 530.0 nM 6.28 Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... 29461823
Leishmania infantum IC50 = 2200.0 nM 5.66 Antileishmanial activity against Leishmania infantum amastigotes infected in mou... 29461823
Leishmania donovani IC50 = 5500.0 nM 5.26 Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... 29461823
Trypanosoma brucei IC50 = 34000.0 nM 4.47 Antitrypanosomal activity against Trypanosoma brucei bloodstream forms after 72 ... 29461823

Literature References

PubMed DOI Target Context # Activities
29461823 10.1021/acs.jmedchem.7b01581 Mycobacterium tuberculosis 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 No relevant target 1

Data from ChEMBL 36 via Core Engine