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Compound Detail

CHEMBL589422

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Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3N2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589422
Phase Preclinical
Structure Type MOL
InChI Key SZQXHLKSXDMJKW-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

559.6
MW (Da)
6.40
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32F3N5O
MW 559.64
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.36

Activity Summary

IC50 8 meas. best 6.01
EC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.34 6.065 454.0 2
Unchecked
CHEMBL612545
 IC50 6.01 5.1825 980.0 4
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.39 5.39 4106.7 1
Leishmania infantum
CHEMBL612848
 IC50 4.79 4.79 16227.9 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.78 4.78 16646.5 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 4.78 4.78 16468.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 454.0 nM 6.34 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 980.0 nM 6.01 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 1606.0 nM 5.79 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 4106.69 nM 5.39 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 9550.0 nM 5.02 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 12600.0 nM 4.9 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15860.0 nM 4.8 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 16227.94 nM 4.79 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma cruzi IC50 = 16646.45 nM 4.78 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei brucei IC50 = 16468.84 nM 4.78 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -

Literature References

PubMed DOI Target Context # Activities
20485428 10.1038/nature09099 Plasmodium falciparum 9
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
20485428 10.1038/nature09099 HepG2 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
20485428 10.1038/nature09099 Raji 1
20485428 10.1038/nature09099 HEK293 1
20485428 10.1038/nature09099 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine