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Compound Detail

CHEMBL2334460

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C#CCNC1=CC(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2334460
Phase Preclinical
Structure Type MOL
InChI Key JIXRCIGVUDEMSX-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
5
PK Parameters
15
Publications
0
Known Names

Molecular Properties

211.2
MW (Da)
1.17
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.75
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 C13H9NO2
MW 211.22
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.28

Activity Summary

IC50 8 meas. best 6.57
EC50 1 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.57 6.57 270.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 5.01 5.01 9810.0 1
Danio rerio
CHEMBL613963
 EC50 4.7 4.7 20000.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 24120.0 1
HeLa
CHEMBL399
 IC50 4.51 4.51 30940.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 34600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 39810.0 1
A549
CHEMBL392
 IC50 4.33 4.33 47300.0 1
HEK293
CHEMBL614818
 IC50 4.11 4.11 77570.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 978.0 ng.hr.mL-1 Mus musculus
Cmax 1490.0 ng/kg Mus musculus
T1/2 1.1 hr Mus musculus
T1/2 1.1 hr Mus musculus
Tmax 0.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] B IC50 = 270.0 nM 6.57 Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynura... 33360800
Amine oxidase [flavin-containing] A IC50 = 9810.0 nM 5.01 Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynura... 33360800
Danio rerio EC50 = 20000.0 nM 4.7 Anti-seizure activity in Zebrafish 32390424
MCF7 IC50 = 24120.0 nM 4.62 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 26948541
HeLa IC50 = 30940.0 nM 4.51 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 26948541
Unchecked IC50 = 34600.0 nM 4.46 Cytotoxicity against mouse SIM-A9 cells measured after 24 hrs by MTT assay 33360800
NON-PROTEIN TARGET IC50 = 39810.0 nM 4.4 Cytotoxicity against human DU145 cells after 48 hrs by MTT assay 26948541
A549 IC50 = 47300.0 nM 4.33 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 26948541
HEK293 IC50 = 77570.0 nM 4.11 Cytotoxicity against HEK293 cells after 48 hrs by MTT assay 26948541

Literature References

PubMed DOI Target Context # Activities
32390424 10.1021/acs.jmedchem.0c00168 ADMET 7
33360800 10.1016/j.ejmech.2020.113112 Amine oxidase [flavin-containing] B 4
32390424 10.1021/acs.jmedchem.0c00168 Danio rerio 3
33360800 10.1016/j.ejmech.2020.113112 Unchecked 3
23327468 10.1021/jm301485d HT-22 2
23327468 10.1021/jm301485d ADMET 1
26948541 10.1016/j.bmcl.2016.02.071 HeLa 1
26948541 10.1016/j.bmcl.2016.02.071 MCF7 1
26948541 10.1016/j.bmcl.2016.02.071 A549 1
26948541 10.1016/j.bmcl.2016.02.071 NON-PROTEIN TARGET 1
26948541 10.1016/j.bmcl.2016.02.071 HEK293 1
33360800 10.1016/j.ejmech.2020.113112 Amyloid-beta precursor protein 1
33360800 10.1016/j.ejmech.2020.113112 Amine oxidase [flavin-containing] A 1
33360800 10.1016/j.ejmech.2020.113112 ADMET 1
33360800 10.1016/j.ejmech.2020.113112 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine