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Compound Detail

CHEMBL4059827

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O=C1SCCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4059827
Phase Preclinical
Structure Type MOL
InChI Key YAAIOGGCMLWOPM-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

326.3
MW (Da)
2.89
ALogP
4
HBA
1
HBD
62.8
PSA (Ų)
0.88
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 C14H9F3N2O2S
MW 326.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.13

Activity Summary

IC50 10 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 8.19 8.19 6.5 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 7.47 7.47 33.9 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 6.85 6.85 141.0 2
Unchecked
CHEMBL612545
 IC50 6.66 6.66 218.8 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 6.07 6.07 851.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 6.457 nM 8.19 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 6.5 nM 8.19 Inhibition of recombinant human N-terminal His-GST-tagged TNKS2 (849 to 1166 res... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 33.88 nM 7.47 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 34.0 nM 7.47 Inhibition of recombinant human N-terminal GST-tagged TNKS1 (1001 to 1327 residu... 27983846
Poly [ADP-ribose] polymerase 2 IC50 = 141.25 nM 6.85 Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) ... 27983846
Poly [ADP-ribose] polymerase 2 IC50 = 141.0 nM 6.85 Inhibition of recombinant human N-terminal GST-tagged PARP2 (2 to 583 residues) ... 27983846
Unchecked IC50 = 218.78 nM 6.66 Inhibition of tankyrase (unknown origin) expressed in TCF/LEF-HEK293 cells asses... 27983846
Unchecked IC50 = 220.0 nM 6.66 Inhibition of tankyrase (unknown origin) expressed in TCF/LEF-HEK293 cells asses... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 851.14 nM 6.07 Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expresse... 27983846
Poly [ADP-ribose] polymerase 1 IC50 = 854.0 nM 6.07 Inhibition of full length recombinant human N-terminal GST-tagged PARP1 expresse... 27983846

Literature References

PubMed DOI Target Context # Activities
27983846 10.1021/acs.jmedchem.6b01574 Unchecked 4
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase tankyrase-2 2
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase tankyrase-1 2
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase 2 2
27983846 10.1021/acs.jmedchem.6b01574 Poly [ADP-ribose] polymerase 1 2
27983846 10.1021/acs.jmedchem.6b01574 DLD-1 2
27983846 10.1021/acs.jmedchem.6b01574 3T3-L1 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP16 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP15 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP14 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP12 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP10 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP4 1
27983846 10.1021/acs.jmedchem.6b01574 Protein mono-ADP-ribosyltransferase PARP3 1

Data from ChEMBL 36 via Core Engine