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Compound Detail

CHEMBL338094

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O=C1c2ccccc2-c2nnc(-c3ccc(Br)cc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338094
Phase Preclinical
Structure Type MOL
InChI Key QHYRELLXJDJBHO-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
4.12
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9BrN2O
MW 337.18
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

IC50 8 meas. best 8.09
EC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 8.09 8.09 8.1 1
Unchecked
CHEMBL612545
 IC50 6.11 5.48 770.0 4
Plasmodium falciparum
CHEMBL364
 EC50 6.1 5.93 798.0 3
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 6.0 6.0 1000.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.88 5.88 1318.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 8.128 nM 8.09 Inhibition of human supersomes MAOB 17034132
Unchecked IC50 = 770.0 nM 6.11 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Plasmodium falciparum EC50 = 798.0 nM 6.1 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Unchecked IC50 = 860.0 nM 6.07 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Amine oxidase [flavin-containing] A IC50 = 1000.0 nM 6.0 Ability to inhibit Monoamine oxidase A enzyme 7562919
Plasmodium falciparum EC50 = 1070.0 nM 5.97 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Amine oxidase [flavin-containing] B IC50 = 1330.0 nM 5.88 Ability to inhibit Monoamine oxidase B enzyme 7562919
Amine oxidase [flavin-containing] B IC50 = 1318.26 nM 5.88 Inhibition of rat brain MAOB 17034132
Plasmodium falciparum EC50 = 1892.0 nM 5.72 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Unchecked IC50 = 10050.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 18120.0 nM 4.74 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 7
- 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/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine