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Compound Detail

CHEMBL394474

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c1ccc(Oc2ccc(-c3cc(CN4CCOCC4)[nH]n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394474
Phase Preclinical
Structure Type MOL
InChI Key VYVNAJNUWNGZOF-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.70
ALogP
4
HBA
1
HBD
50.4
PSA (Ų)
0.77
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 C20H21N3O2
MW 335.41
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.57

Activity Summary

IC50 10 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.39 4.825 4100.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 5.28 5.05 5260.0 2
Leishmania donovani
CHEMBL367
 IC50 5.01 4.8 9700.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 4.8 4.57 16000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei rhodesiense IC50 = 4100.0 nM 5.39 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 in blood 17949068
Trypanosoma brucei IC50 = 5260.0 nM 5.28 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Leishmania donovani IC50 = 9700.0 nM 5.01 AntiLeishmania activity L. donovani (axenic) IC50 (uM) -
Trypanosoma brucei IC50 = 15080.0 nM 4.82 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Leishmania donovani IC50 = 15600.0 nM 4.81 Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 in amastigotes... 17949068
Trypanosoma cruzi IC50 = 16000.0 nM 4.8 AntiTrypanosoma cruzi activity IC50 (uM) -
Leishmania donovani IC50 = 26100.0 nM 4.58 AntiLeishmania activity L. donovani (macrophages) IC50 (uM) -
Trypanosoma cruzi IC50 = 45300.0 nM 4.34 Antiparasitic activity against Trypanosoma cruzi Tulahuen T4 in amastigotes stag... 17949068
Trypanosoma brucei rhodesiense IC50 = 54900.0 nM 4.26 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 in procycl... 17949068

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
17949068 10.1021/jm700938n Trypanosoma brucei rhodesiense 2
- 10.6019/CHEMBL3832761 Leishmania donovani 2
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3832761 Leishmania 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 MRC5 1
- 10.6019/CHEMBL3832761 L6 1
17949068 10.1021/jm700938n L6 1
17949068 10.1021/jm700938n Plasmodium falciparum 1
17949068 10.1021/jm700938n Leishmania donovani 1

Data from ChEMBL 36 via Core Engine