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Compound Detail

CHEMBL2431805

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O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2431805
Phase Preclinical
Structure Type MOL
InChI Key VKSDILZMXGBZJR-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.25
ALogP
3
HBA
1
HBD
45.8
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 C14H11F3N2OS
MW 312.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.42

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 8.7 8.5767 2.0 3
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 8.31 7.19 4.9 3
Tankyrase 1/2
CHEMBL3038515
 IC50 7.96 7.96 11.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.37 6.335 430.0 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 6.32 6.32 478.6 2
NCI-N87
CHEMBL614197
 IC50 5.92 5.92 1190.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.26 5.255 5500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 2.0 nM 8.7 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 2.344 nM 8.63 Inhibition of TNKS2 (873 to 1161) (unknown origin) expressed in Escherichia coli... 24116873
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 4.0 nM 8.4 Inhibition of GST-tagged Tankyrases 2 (unknown origin) by autoPARsylationassay 25847770
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 4.898 nM 8.31 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Tankyrase 1/2 IC50 = 11.0 nM 7.96 Inhibition of tankyrase1/2 (unknown origin) 24116873
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 11.0 nM 7.96 Inhibition of GST-tagged Tankyrases 1 (unknown origin) by autoPARsylationassay 25847770
NON-PROTEIN TARGET IC50 = 430.0 nM 6.37 Growth inhibition of human DLD1 cells after 14 to 21 days by soft agar assay 25847770
Poly [ADP-ribose] polymerase 2 IC50 = 478.63 nM 6.32 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 2 IC50 = 479.0 nM 6.32 Inhibition of human full length ARTD2 using NAD+ as substrate by fluorescence as... 24116873
NON-PROTEIN TARGET IC50 = 500.0 nM 6.3 Growth inhibition of human DBTRG cells after 14 to 21 days by soft agar assay 25847770
NCI-N87 IC50 = 1190.0 nM 5.92 Growth inhibition of human NCI-N87 cells after 14 to 21 days by soft agar assay 25847770
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 5000.0 nM 5.3 Inhibition of human TNKS1 (1030 to 1317) using NAD+ as substrate by fluorescence... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 5500.0 nM 5.26 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873
Poly [ADP-ribose] polymerase 1 IC50 = 5623.41 nM 5.25 Inhibition of human full length ARTD1 using NAD+ as substrate by fluorescence as... 24116873

Literature References

PubMed DOI Target Context # Activities
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase 1 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-2 2
24116873 10.1021/jm401463y Poly [ADP-ribose] polymerase tankyrase-1 2
25847770 10.1016/j.ejmech.2015.03.055 NON-PROTEIN TARGET 2
24116873 10.1021/jm401463y Tankyrase 1/2 1
25847770 10.1016/j.ejmech.2015.03.055 NCI-N87 1
25847770 10.1016/j.ejmech.2015.03.055 Poly [ADP-ribose] polymerase tankyrase-1 1
25847770 10.1016/j.ejmech.2015.03.055 Poly [ADP-ribose] polymerase tankyrase-2 1

Data from ChEMBL 36 via Core Engine