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Compound Detail

CHEMBL600235

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Oc1c(CN2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL600235
Phase Preclinical
Structure Type MOL
InChI Key VNMWKWVDDVPSBF-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.3
MW (Da)
4.16
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19BrFN3O
MW 416.29
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.32

Activity Summary

IC50 14 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.11 5.9 771.1 3
Trypanosoma cruzi
CHEMBL368
 IC50 6.02 6.02 962.6 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.98 5.98 1048.4 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.94 5.94 1152.5 1
Unchecked
CHEMBL612545
 IC50 5.48 5.135 3320.0 4
MRC5
CHEMBL614181
 IC50 5.25 5.25 5584.7 1
Solute carrier family 2, facilitated glucose transporter member 1
CHEMBL2535
 IC50 5.2 5.2 6384.0 1
Hexose transporter 1
CHEMBL4697
 IC50 5.18 5.18 6613.0 1
Glucose transporter
CHEMBL3431938
 IC50 5.17 5.17 6745.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 771.12 nM 6.11 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Trypanosoma cruzi IC50 = 962.63 nM 6.02 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Trypanosoma brucei rhodesiense IC50 = 1048.39 nM 5.98 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 1152.54 nM 5.94 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Plasmodium falciparum IC50 = 1345.0 nM 5.87 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 1900.53 nM 5.72 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Unchecked IC50 = 3320.0 nM 5.48 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 4600.0 nM 5.34 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 5584.71 nM 5.25 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Solute carrier family 2, facilitated glucose transporter member 1 IC50 = 6384.0 nM 5.2 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Hexose transporter 1 IC50 = 6613.0 nM 5.18 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Glucose transporter IC50 = 6745.0 nM 5.17 ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes... -
Unchecked IC50 = 12810.0 nM 4.89 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14680.0 nM 4.83 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2363022 Schistosoma mansoni 9
- 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/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
20485428 10.1038/nature09099 Plasmodium falciparum 2
- 10.6019/CHEMBL3137356 Cryptosporidium parvum 1
- 10.6019/CHEMBL3301448 Entamoeba histolytica 1
- 10.6019/CHEMBL3137361 Plasmodium falciparum 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 MRC5 1

Data from ChEMBL 36 via Core Engine