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Compound Detail

CHEMBL394241

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CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)n[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394241
Phase Preclinical
Structure Type MOL
InChI Key OBTIKAOBUGEQKB-UHFFFAOYSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.93
ALogP
5
HBA
1
HBD
70.7
PSA (Ų)
0.65
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 C24H28N4O3
MW 420.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

IC50 12 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania donovani
CHEMBL367
 IC50 5.88 5.76 1320.0 2
Trypanosoma brucei
CHEMBL612849
 IC50 5.57 5.49 2700.0 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.54 5.145 2900.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.09 5.09 8100.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.03 4.96 9370.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.99 4.99 10160.0 1
Leishmania major
CHEMBL612879
 IC50 4.88 4.88 13020.0 1
L6
CHEMBL614793
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania donovani IC50 = 1320.0 nM 5.88 AntiLeishmania activity L. donovani (axenic) IC50 (uM) -
Leishmania donovani IC50 = 2300.0 nM 5.64 Antiparasitic activity against Leishmania donovani MHOM-ET-67/L82 in amastigotes... 17949068
Trypanosoma brucei IC50 = 2700.0 nM 5.57 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei rhodesiense IC50 = 2900.0 nM 5.54 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 in blood 17949068
Trypanosoma brucei IC50 = 3890.0 nM 5.41 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Plasmodium falciparum IC50 = 8100.0 nM 5.09 Antiparasitic activity against chloroquine, pyrimethamine-resistant Plasmodium f... 17949068
Trypanosoma cruzi IC50 = 9370.0 nM 5.03 AntiTrypanosoma cruzi activity IC50 (uM) -
Leishmania infantum IC50 = 10160.0 nM 4.99 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -
Trypanosoma cruzi IC50 = 12800.0 nM 4.89 Antiparasitic activity against Trypanosoma cruzi Tulahuen T4 in amastigotes stag... 17949068
Leishmania major IC50 = 13020.0 nM 4.88 AntiLeishmania activity L. major IC50 (uM) -
Trypanosoma brucei rhodesiense IC50 = 17600.0 nM 4.75 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 in procycl... 17949068
L6 IC50 = 30000.0 nM 4.52 Cytotoxicity against rat L6 cells 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 major 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 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 Leishmania infantum 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