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Compound Detail

CHEMBL3108871

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O=c1[nH]c2sccc2c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108871
Phase Preclinical
Structure Type MOL
InChI Key LQJVOLSLAFIXSV-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
2.74
ALogP
2
HBA
1
HBD
32.9
PSA (Ų)
0.60
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 C11H7NOS
MW 201.25
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.62 7.62 24.0 3
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.7 6.7 199.5 2
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 6.64 6.64 230.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL5691
 IC50 6.35 6.35 450.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL2794
 IC50 6.22 6.22 600.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.05 6.05 900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 23.99 nM 7.62 Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Esc... 24900770
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 24.0 nM 7.62 Inhibition of human N-terminal 6xhis-tagged ARTD6 (873 to 1161) expressed in Esc... 24900770
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 24.0 nM 7.62 Inhibition of TNKS2 (unknown origin) 34801828
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 199.53 nM 6.7 Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia c... 24900770
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 200.0 nM 6.7 Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia c... 24900770
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 230.0 nM 6.64 Inhibition of TEV cleavage site fused N-terminal 6His-tagged PARP15 (482 to 678 ... 34801828
Poly [ADP-ribose] polymerase 1 IC50 = 450.0 nM 6.35 Inhibition of bovine ARTD1 assessed as incorporation of [adenine-2,8-3H]NAD afte... 24900770
Poly [ADP-ribose] polymerase 2 IC50 = 600.0 nM 6.22 Inhibition of mouse recombinant PARP2 assessed as radioactivity incorporated fro... -
Poly [ADP-ribose] polymerase 1 IC50 = 900.0 nM 6.05 Inhibition of human recombinant PARP1 by fluorescence based multiwell assay -

Literature References

PubMed DOI Target Context # Activities
24900770 10.1021/ml400292s Poly [ADP-ribose] polymerase tankyrase-2 2
24900770 10.1021/ml400292s Poly [ADP-ribose] polymerase tankyrase-1 2
28445046 10.1021/acs.jmedchem.6b01563 DLD-1 2
28445046 10.1021/acs.jmedchem.6b01563 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
24900770 10.1021/ml400292s Poly [ADP-ribose] polymerase 1 1
- 10.1039/C1MD00021G Poly [ADP-ribose] polymerase 1 1
- 10.1039/C1MD00021G Poly [ADP-ribose] polymerase 2 1
- 10.1039/C1MD00021G Poly [ADP-ribose] polymerase tankyrase-1 1
- 10.1039/C1MD00021G No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34801828 10.1016/j.bmc.2021.116511 Protein mono-ADP-ribosyltransferase PARP14 1
34801828 10.1016/j.bmc.2021.116511 Poly [ADP-ribose] polymerase tankyrase-2 1
34801828 10.1016/j.bmc.2021.116511 Protein mono-ADP-ribosyltransferase PARP10 1
34801828 10.1016/j.bmc.2021.116511 Protein mono-ADP-ribosyltransferase PARP15 1

Data from ChEMBL 36 via Core Engine