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Compound Detail

CHEMBL4208737

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NC(=O)c1ccc(OCc2ccccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208737
Phase Preclinical
Structure Type MOL
InChI Key ARHAVVDXPGTLBI-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

245.2
MW (Da)
2.50
ALogP
2
HBA
1
HBD
52.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12FNO2
MW 245.25
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.52

Activity Summary

IC50 6 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 6.64 6.3233 230.0 3
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.98 5.98 1055.0 1
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 5.48 5.48 3300.0 1
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 230.0 nM 6.64 Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expresse... 30006177
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 234.42 nM 6.63 Inhibition of C-terminal His-tagged human ARTD10 (809 to 1017 residues) expresse... 30006177
Amine oxidase [flavin-containing] B IC50 = 1055.0 nM 5.98 Inhibition of recombinant human MAO-B using benzylamine as substrate preincubate... 29198609
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 2000.0 nM 5.7 Inhibition of ARTD10 (unknown origin)-induced cell death expressed in human HeLa... 30006177
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 3300.0 nM 5.48 Inhibition of N-terminal His-tagged human ARTD7 (482 to 678 residues) expressed ... 30006177
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 10000.0 nM 5.0 Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD8 (1535 to 1801 ... 30006177

Literature References

PubMed DOI Target Context # Activities
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP10 6
29198609 10.1016/j.bmc.2017.11.036 Amine oxidase [flavin-containing] B 1
29198609 10.1016/j.bmc.2017.11.036 Amine oxidase [flavin-containing] A 1
29198609 10.1016/j.bmc.2017.11.036 Unchecked 1
30006177 10.1016/j.ejmech.2018.06.047 Poly [ADP-ribose] polymerase 1 1
30006177 10.1016/j.ejmech.2018.06.047 Poly [ADP-ribose] polymerase 2 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP3 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP4 1
30006177 10.1016/j.ejmech.2018.06.047 Poly [ADP-ribose] polymerase tankyrase-1 1
30006177 10.1016/j.ejmech.2018.06.047 Poly [ADP-ribose] polymerase tankyrase-2 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP15 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP14 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP12 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP16 1
30006177 10.1016/j.ejmech.2018.06.047 Protein mono-ADP-ribosyltransferase PARP9 1
30006177 10.1016/j.ejmech.2018.06.047 Zinc finger CCCH-type antiviral protein 1 1

Data from ChEMBL 36 via Core Engine