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Compound Detail

CHEMBL537778

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Brc1ccc(Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537778
Phase Preclinical
Structure Type MOL
InChI Key NVDLICVFRRZMPR-UHFFFAOYSA-N
9
Targets
20
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

470.2
MW (Da)
6.64
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14Br2N4
MW 470.17
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.86

Activity Summary

IC50 13 meas. best 6.1
EC50 7 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Schistosoma mansoni
CHEMBL612893
 EC50 6.79 6.0467 162.0 3
Plasmodium falciparum
CHEMBL364
 EC50 6.3 6.1075 497.0 4
Schistosoma mansoni
CHEMBL612893
 IC50 6.1 6.1 800.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.88 5.88 1316.1 1
Plasmodium falciparum
CHEMBL364
 IC50 5.82 5.815 1511.0 2
Unchecked
CHEMBL612545
 IC50 5.68 5.435 2090.0 4
Trypanosoma cruzi
CHEMBL368
 IC50 5.45 5.45 3518.1 1
Leishmania infantum
CHEMBL612848
 IC50 5.39 5.39 4057.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.39 5.39 4086.7 1
MRC5
CHEMBL614181
 IC50 5.23 5.23 5878.9 1
Subtilisin-like protease 1
CHEMBL2052035
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Schistosoma mansoni EC50 = 162.0 nM 6.79 Antischistosomal activity against adult stage of Schistosoma mansoni assessed as... 34536671
Plasmodium falciparum EC50 = 497.0 nM 6.3 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Schistosoma mansoni IC50 = 800.0 nM 6.1 Antischistosomal activity against Schistosoma mansoni Puerto-Rican incubated for... 33479649
Plasmodium falciparum EC50 = 809.0 nM 6.09 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 854.0 nM 6.07 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 1061.0 nM 5.97 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Schistosoma mansoni EC50 = 1210.0 nM 5.92 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671
Trypanosoma brucei rhodesiense IC50 = 1316.06 nM 5.88 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Plasmodium falciparum IC50 = 1511.0 nM 5.82 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 1562.17 nM 5.81 MMV: Growth inhibition of P. falciparum cultures was quantified using a parasite... -
Unchecked IC50 = 2090.0 nM 5.68 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Trypanosoma cruzi IC50 = 3518.14 nM 5.45 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Schistosoma mansoni EC50 = 3670.0 nM 5.43 Antischistosomal activity against Schistosoma mansoni Puerto-Rican schistosomula... 34536671
Unchecked IC50 = 3730.0 nM 5.43 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Leishmania infantum IC50 = 4056.99 nM 5.39 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 4086.68 nM 5.39 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Unchecked IC50 = 4530.0 nM 5.34 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 5090.0 nM 5.29 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
MRC5 IC50 = 5878.94 nM 5.23 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -
Subtilisin-like protease 1 IC50 = 10000.0 nM 5.0 Inhibition of recombinant Plasmodium falciparum SUB1 using SERA4st1F-6R1 as subs... 36137276

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
20485427 10.1038/nature09107 Plasmodium falciparum 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
34536671 10.1016/j.ejmech.2021.113823 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3433997 Hexose transporter 1 2
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 2
34536671 10.1016/j.ejmech.2021.113823 ADMET 2
33479649 10.1039/D0MD00062K Schistosoma mansoni 2
- 10.6019/CHEMBL3433997 Glucose transporter 2
34536671 10.1016/j.ejmech.2021.113823 HepG2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine