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Compound Detail

CHEMBL421088

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O=C1c2ccccc2-c2nnc(-c3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL421088
Phase Preclinical
Structure Type MOL
InChI Key ORLUBUYLVCUFDE-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.36
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.53
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 C17H10N2O
MW 258.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

IC50 7 meas. best 6.75
EC50 2 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.75 6.75 177.8 1
Plasmodium falciparum
CHEMBL364
 EC50 6.57 6.49 267.5 2
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.13 5.13 7431.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.68 4.68 20893.0 4
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 177.83 nM 6.75 Inhibition of human supersomes MAOB 17034132
Plasmodium falciparum EC50 = 267.5 nM 6.57 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 392.0 nM 6.41 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Type-1 angiotensin II receptor IC50 = 7431.0 nM 5.13 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Amine oxidase [flavin-containing] B IC50 = 21000.0 nM 4.68 Ability to inhibit Monoamine oxidase B enzyme 7562919
Amine oxidase [flavin-containing] B IC50 = 20892.96 nM 4.68 Inhibitory activity against Monoamine oxidase B from rat brain mitochondria 9748356
Amine oxidase [flavin-containing] B IC50 = 21000.0 nM 4.68 Inhibitory activity against Monoamine oxidase B from rat brain mitochondria 9748356
Amine oxidase [flavin-containing] B IC50 = 20892.96 nM 4.68 Inhibition of rat brain MAOB 17034132
Amine oxidase [flavin-containing] A IC50 = 25000.0 nM 4.6 Ability to inhibit Monoamine oxidase A enzyme 7562919

Literature References

PubMed DOI Target Context # Activities
9748356 10.1021/jm981005y No relevant target 3
9748356 10.1021/jm981005y Amine oxidase [flavin-containing] B 2
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] A 1
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] B 1
9748356 10.1021/jm981005y Amine oxidase [flavin-containing] A 1
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1

Data from ChEMBL 36 via Core Engine