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Compound Detail

CHEMBL580140

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FC(F)(F)c1cccc(CNC2CCN(CCc3ccccc3)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL580140
Phase Preclinical
Structure Type MOL
InChI Key DFOQWCGMBXUJKJ-UHFFFAOYSA-N
6
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
4.50
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25F3N2
MW 362.44
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.31

Activity Summary

IC50 12 meas. best 6.44
EC50 3 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.76 6.41 174.2 3
Unchecked
CHEMBL612545
 IC50 6.44 5.5625 360.0 4
Plasmodium falciparum
CHEMBL364
 IC50 6.31 6.31 490.3 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.89 5.885 1300.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.57 5.565 2700.0 2
Trypanosoma cruzi
CHEMBL368
 IC50 4.8 4.8 15700.0 2
Leishmania infantum
CHEMBL612848
 IC50 4.78 4.78 16594.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 174.2 nM 6.76 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Unchecked IC50 = 360.0 nM 6.44 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 487.0 nM 6.31 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 490.3 nM 6.31 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 685.0 nM 6.16 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Trypanosoma brucei rhodesiense IC50 = 1300.0 nM 5.89 Trypanocidal activity activity against Trypanosoma brucei rhodesiense STI B900 a... 31284086
Trypanosoma brucei rhodesiense IC50 = 1309.38 nM 5.88 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 1870.0 nM 5.73 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma brucei brucei IC50 = 2700.0 nM 5.57 Trypanocidal activity activity against Trypanosoma brucei brucei Squib 427 asses... 31284086
Trypanosoma brucei brucei IC50 = 2728.82 nM 5.56 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 5350.0 nM 5.27 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 15620.0 nM 4.81 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 15718.14 nM 4.8 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma cruzi IC50 = 15700.0 nM 4.8 Trypanocidal activity activity against Trypanosoma cruzi Tulahuen C4 assessed as... 31284086
Leishmania infantum IC50 = 16594.48 nM 4.78 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 6
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 MRC5 1
31284086 10.1016/j.ejmech.2019.06.062 Trypanosoma brucei rhodesiense 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine