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Compound Detail

CHEMBL53738

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O=c1cc(-c2ccc(F)cc2)oc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53738
Phase Preclinical
Structure Type MOL
InChI Key ZHXIMGYEMBZGOI-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

240.2
MW (Da)
3.60
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.65
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 C15H9FO2
MW 240.23
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.18

Activity Summary

IC50 10 meas. best 6.56
Ki 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.56 6.3575 275.4 4
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.96 5.96 1096.5 2
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 5.44 5.44 3630.8 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.0 5.0 9900.0 2
Protein skinhead-1
CHEMBL2146298
 IC50 4.79 4.755 16200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 275.42 nM 6.56 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 280.0 nM 6.55 Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid r... 23574272
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 691.83 nM 6.16 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 700.0 nM 6.16 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1096.48 nM 5.96 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1100.0 nM 5.96 Inhibition of human 6XHis-tagged TNKS2 ART domain (946 to 1161 amino acid residu... 23574272
GABA-A receptor; anion channel Ki = 3630.78 nM 5.44 Binding affinity towards benzodiazepine site in GABAA receptor 11384234
Poly [ADP-ribose] polymerase 1 IC50 = 10000.0 nM 5.0 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Poly [ADP-ribose] polymerase 1 IC50 = 9900.0 nM 5.0 Inhibition of human recombinant ARTD1 by fluorescence assay 23574272
Protein skinhead-1 IC50 = 16200.0 nM 4.79 PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluore... -
Protein skinhead-1 IC50 = 19200.0 nM 4.72 PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluores... -

Literature References

PubMed DOI Target Context # Activities
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase 1 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-2 2
23574272 10.1021/jm3018783 Poly [ADP-ribose] polymerase tankyrase-1 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
24011954 10.1016/j.bmc.2013.08.013 Casein kinase II 2
28408221 10.1016/j.bmcl.2017.03.057 RAW264.7 2
11384234 10.1021/jm000557p GABA-A receptor; anion channel 1
18158201 10.1016/j.ejmech.2007.11.009 Unchecked 1
469554 10.1021/np50001a002 Lewis lung carcinoma cell line 1
469554 10.1021/np50001a002 CCRF S-180 1
469554 10.1021/np50001a002 L1210 1
20045650 10.1016/j.bmc.2009.12.029 Amine oxidase [flavin-containing] B 1
20045650 10.1016/j.bmc.2009.12.029 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine