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Compound Detail

CHEMBL125044

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COc1ccc(-c2cc3c(nn2)-c2ccccc2C3=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125044
Phase Preclinical
Structure Type MOL
InChI Key HXQRIHGYIOARQJ-UHFFFAOYSA-N
8
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

288.3
MW (Da)
3.36
ALogP
4
HBA
0
HBD
52.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12N2O2
MW 288.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.52

Activity Summary

IC50 14 meas. best 7.13
EC50 5 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 7.13 7.13 74.1 1
Unchecked
CHEMBL612545
 IC50 6.47 5.335 340.0 4
Unchecked
CHEMBL612545
 EC50 6.43 5.795 375.0 2
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.42 6.42 384.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.14 5.6233 730.7 3
Plasmodium falciparum
CHEMBL364
 EC50 5.79 5.605 1638.0 2
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 5.49 5.49 3220.0 3
Plasmodium berghei
CHEMBL612653
 IC50 5.24 5.24 5759.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.16 5.16 6975.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 74.13 nM 7.13 Inhibition of human supersomes MAOB 17034132
Unchecked IC50 = 340.0 nM 6.47 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked EC50 = 375.0 nM 6.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase EC50 = 384.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Plasmodium falciparum IC50 = 730.7 nM 6.14 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 1638.0 nM 5.79 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Amine oxidase [flavin-containing] B IC50 = 3235.94 nM 5.49 Inhibitory activity against Monoamine oxidase B 9748356
Amine oxidase [flavin-containing] B IC50 = 3235.94 nM 5.49 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] B IC50 = 3220.0 nM 5.49 Ability to inhibit Monoamine oxidase B enzyme 7562919
Plasmodium falciparum IC50 = 3710.0 nM 5.43 MMV: P. falciparum NF54 functionally mature Stage V gametocytes were incubated f... -
Plasmodium falciparum EC50 = 3840.0 nM 5.42 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 5007.65 nM 5.3 MMV: Measure of pLDH activity as indication of parasite viability. Gametocytogen... -
Plasmodium berghei IC50 = 5759.0 nM 5.24 MMV: P. berghei-infected blood was withdrawn from mice by cardiac pucture before... -
Unchecked EC50 = 6870.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Type-1 angiotensin II receptor IC50 = 6975.0 nM 5.16 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked IC50 = 9180.0 nM 5.04 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Amine oxidase [flavin-containing] A IC50 = 10000.0 nM 5.0 Ability to inhibit Monoamine oxidase A enzyme 7562919
Unchecked IC50 = 10000.0 nM 5.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 14750.0 nM 4.83 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301451 Plasmodium falciparum 4
- 10.6019/CHEMBL3301464 Unchecked 4
9748356 10.1021/jm981005y No relevant target 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
31284086 10.1016/j.ejmech.2019.06.062 Unchecked 2
- 10.6019/CHEMBL3301451 Plasmodium berghei 2
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL3301555 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 Plasmodium falciparum 1
9748356 10.1021/jm981005y Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine