Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL339561

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339561
Phase Preclinical
Structure Type MOL
InChI Key KKPUXQRFWHNBLA-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
3.66
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 C18H12N2O
MW 272.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 6.34
EC50 1 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.34 5.73 457.4 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.22 6.22 602.6 1
Protein RecA
CHEMBL1741171
 EC50 6.05 6.05 891.0 1
Amine oxidase [flavin-containing] A
CHEMBL3358
 IC50 5.0 5.0 10000.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.59 4.59 25500.0 1
Amine oxidase [flavin-containing] B
CHEMBL2993
 IC50 4.51 4.51 30900.0 2
Tyrosyl-DNA phosphodiesterase 2
CHEMBL2169736
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 457.44 nM 6.34 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Amine oxidase [flavin-containing] B IC50 = 602.56 nM 6.22 Inhibition of human supersomes MAOB 17034132
Protein RecA EC50 = 891.0 nM 6.05 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
Unchecked IC50 = 2231.0 nM 5.65 PubChem BioAssay. Counterscreen for inhibitors of Crimean-Congo Hemorrhagic Feve... -
Unchecked IC50 = 6290.0 nM 5.2 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Amine oxidase [flavin-containing] A IC50 = 10000.0 nM 5.0 Ability to inhibit Monoamine oxidase A enzyme 7562919
Apoptotic protease-activating factor 1 IC50 = 25500.0 nM 4.59 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Amine oxidase [flavin-containing] B IC50 = 30900.0 nM 4.51 Ability to inhibit Monoamine oxidase B enzyme 7562919
Amine oxidase [flavin-containing] B IC50 = 30902.95 nM 4.51 Inhibition of rat brain MAOB 17034132
Tyrosyl-DNA phosphodiesterase 2 IC50 = 32000.0 nM 4.5 PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... -

Literature References

PubMed DOI Target Context # Activities
17034132 10.1021/jm060441e Amine oxidase [flavin-containing] B 2
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] A 1
7562919 10.1021/jm00019a018 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine