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Compound Detail

CHEMBL589723

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Cc1ccc2nc(C)cc(Nc3cccc(C(F)(F)F)c3)c2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL589723
Phase Preclinical
Structure Type MOL
InChI Key KHVHAQIJCRZTCR-UHFFFAOYSA-N
Parent Compound CHEMBL1197847
Active Moiety CHEMBL1197847
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
5.61
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16ClF3N2
MW 352.79
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.60

Activity Summary

IC50 10 meas. best 5.86
EC50 1 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.93 5.93 1170.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.86 5.86 1393.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.51 5.51 3063.9 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.41 5.41 3856.7 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.38 5.38 4117.2 1
Unchecked
CHEMBL612545
 IC50 5.26 5.0975 5500.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 5.22 5.22 5956.5 1
MRC5
CHEMBL614181
 IC50 4.54 4.54 28877.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 1170.0 nM 5.93 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 1393.0 nM 5.86 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Leishmania infantum IC50 = 3063.93 nM 5.51 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei rhodesiense IC50 = 3856.7 nM 5.41 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 4117.21 nM 5.38 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 5500.0 nM 5.26 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 5956.51 nM 5.22 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Unchecked IC50 = 6310.0 nM 5.2 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 6720.0 nM 5.17 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 17500.0 nM 4.76 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 28877.06 nM 4.54 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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
- 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/CHEMBL2028040 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Toxoplasma gondii 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine