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Compound Detail

CHEMBL241427

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c1ccc(Oc2ccc(-c3cc(C4CCOCC4)[nH]n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL241427
Phase Preclinical
Structure Type MOL
InChI Key WOXGYLMTLBWAOJ-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
4.76
ALogP
3
HBA
1
HBD
47.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N2O2
MW 320.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.00

Activity Summary

IC50 10 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.75 5.435 1800.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.5 4.935 3200.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 5.42 5.27 3770.0 2
Leishmania donovani
CHEMBL367
 IC50 5.19 5.19 6400.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.78 4.505 16430.0 2
L6
CHEMBL614793
 IC50 4.05 4.05 89600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 1800.0 nM 5.75 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei rhodesiense IC50 = 3200.0 nM 5.5 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 in blood 17949068
Trypanosoma brucei IC50 = 3770.0 nM 5.42 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Leishmania donovani IC50 = 6400.0 nM 5.19 Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 in amastigotes... 17949068
Trypanosoma brucei IC50 = 7580.0 nM 5.12 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 7580.0 nM 5.12 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma cruzi IC50 = 16430.0 nM 4.78 AntiTrypanosoma cruzi activity IC50 (uM) -
Trypanosoma brucei rhodesiense IC50 = 43000.0 nM 4.37 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 in procycl... 17949068
Trypanosoma cruzi IC50 = 59000.0 nM 4.23 Antiparasitic activity against Trypanosoma cruzi Tulahuen T4 in amastigotes stag... 17949068
L6 IC50 = 89600.0 nM 4.05 Cytotoxicity against rat L6 cells 17949068

Literature References

PubMed DOI Target Context # Activities
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 4
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
17949068 10.1021/jm700938n Trypanosoma brucei rhodesiense 2
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 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
30647879 10.1039/C8MD00319J HeLa 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 MRC5 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