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Compound Detail

CHEMBL461133

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O=C1c2ccccc2-c2nccc3cccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL461133
Phase Preclinical
Structure Type MOL
InChI Key INSNNVNWDYCOBU-UHFFFAOYSA-N
10
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

231.2
MW (Da)
3.45
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9NO
MW 231.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.36

Activity Summary

IC50 11 meas. best 6.14
Ki 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.14 6.14 720.0 1
DNA
CHEMBL3140325
 Ki 4.98 4.98 10400.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 23970.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26180.0 1
HepG2
CHEMBL395
 IC50 4.55 4.55 28180.0 1
MDA-MB-231
CHEMBL400
 IC50 4.49 4.49 32180.0 1
AGS
CHEMBL613860
 IC50 4.48 4.48 32900.0 1
NCI/ADR-RES
CHEMBL613829
 IC50 4.39 4.39 40850.0 1
MRC5
CHEMBL614181
 IC50 4.38 4.38 41600.0 2
J82
CHEMBL614586
 IC50 4.03 4.03 93600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amine oxidase [flavin-containing] A IC50 = 720.0 nM 6.14 Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B... 22005185
DNA Ki = 10400.0 nM 4.98 Binding affinity to calf thymus DNA at 3 uM by fluorescence spectrophotometric t... 17720282
MCF7 IC50 = 23970.0 nM 4.62 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 35339100
A549 IC50 = 26180.0 nM 4.58 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 35339100
HepG2 IC50 = 28180.0 nM 4.55 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 35339100
MDA-MB-231 IC50 = 32180.0 nM 4.49 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 35339100
AGS IC50 = 32900.0 nM 4.48 Cytotoxicity against human AGS cells assessed as cell viability after 72 hrs by ... 23454511
NCI/ADR-RES IC50 = 40850.0 nM 4.39 Antiproliferative activity against human MCF7/ADR cells after 48 hrs by MTT assa... 35339100
MRC5 IC50 = 41600.0 nM 4.38 Cytotoxicity against human MRC5 cells 23164712
MRC5 IC50 = 41600.0 nM 4.38 Cytotoxicity against human MRC5 cells assessed as cell viability after 72 hrs by... 23454511
J82 IC50 = 93600.0 nM 4.03 Cytotoxicity against human J82 cells assessed as cell viability after 72 hrs by ... 23454511

Literature References

PubMed DOI Target Context # Activities
23454511 10.1016/j.ejmech.2013.01.049 J82 1
39189331 10.1021/acs.jmedchem.4c01161 Mus musculus 1
35339100 10.1016/j.ejmech.2022.114300 L02 1
35339100 10.1016/j.ejmech.2022.114300 MDA-MB-231 1
35339100 10.1016/j.ejmech.2022.114300 NCI/ADR-RES 1
35339100 10.1016/j.ejmech.2022.114300 MCF7 1
35339100 10.1016/j.ejmech.2022.114300 HepG2 1
35339100 10.1016/j.ejmech.2022.114300 A549 1
23454511 10.1016/j.ejmech.2013.01.049 AGS 1
23454511 10.1016/j.ejmech.2013.01.049 MRC5 1
17720282 10.1016/j.ejmech.2007.07.004 DNA 1
23454511 10.1016/j.ejmech.2013.01.049 SK-MES-1 1
23164712 10.1016/j.bmcl.2012.10.092 Plasmodium falciparum 1
23164712 10.1016/j.bmcl.2012.10.092 MRC5 1
23164712 10.1016/j.bmcl.2012.10.092 Unchecked 1
22005185 10.1016/j.ejmech.2011.09.045 Unchecked 1
22005185 10.1016/j.ejmech.2011.09.045 Amine oxidase [flavin-containing] B 1
22005185 10.1016/j.ejmech.2011.09.045 Amine oxidase [flavin-containing] A 1
17720282 10.1016/j.ejmech.2007.07.004 MCF7 1
17720282 10.1016/j.ejmech.2007.07.004 HepG2 1

Data from ChEMBL 36 via Core Engine