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Compound Detail

CHEMBL5404785

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COc1ccc(OC)c2c1sc1nnc(N)n12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404785
Phase Preclinical
Structure Type MOL
InChI Key FSNNMBVVDWKKCB-UHFFFAOYSA-N
15
Targets
25
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
1.54
ALogP
7
HBA
1
HBD
74.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H10N4O2S
MW 250.28
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.13

Activity Summary

IC50 24 meas. best 8.11
EC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 8.11 7.5175 7.8 4
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 7.25 7.0825 56.0 4
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 7.08 5.58 83.2 2
Unchecked
CHEMBL612545
 EC50 6.82 6.82 150.0 1
Protein mono-ADP-ribosyltransferase PARP12
CHEMBL2429709
 IC50 6.8 6.8 158.5 2
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 6.62 6.615 240.0 2
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 6.52 6.52 300.0 2
Protein mono-ADP-ribosyltransferase PARP16
CHEMBL4105981
 IC50 5.47 5.47 3400.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 5.27 5.27 5400.0 1
Protein mono-ADP-ribosyltransferase PARP6
CHEMBL2380187
 IC50 5.11 5.11 7700.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.0 5.0 10000.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.0 5.0 10000.0 1
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 4.96 4.96 11000.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.82 4.82 15000.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 7.8 nM 8.11 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 7.762 nM 8.11 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 56.0 nM 7.25 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 56.23 nM 7.25 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 83.18 nM 7.08 Inhibition of N-terminal MBP tagged/C-terminal PARP7 (unknown origin) expressed ... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 117.49 nM 6.93 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 120.0 nM 6.92 Inhibition of N-terminal MBP tagged/C-terminal PARP10 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 120.0 nM 6.92 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 123.03 nM 6.91 Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed... 36598465
Unchecked EC50 = 150.0 nM 6.82 Cytoprotective activity against human HeLa Flp-In T-REx cells assessed as rescue... 36598465
Protein mono-ADP-ribosyltransferase PARP12 IC50 = 160.0 nM 6.8 Inhibition of N-terminal MBP tagged/C-terminal PARP12 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP12 IC50 = 158.49 nM 6.8 Inhibition of N-terminal MBP tagged/C-terminal PARP12 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 240.0 nM 6.62 Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 245.47 nM 6.61 Inhibition of N-terminal MBP tagged/C-terminal PARP11 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 300.0 nM 6.52 Inhibition of N-terminal MBP tagged/C-terminal PARP14 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 302.0 nM 6.52 Inhibition of N-terminal MBP tagged/C-terminal PARP14 (unknown origin) expressed... 36598465
Protein mono-ADP-ribosyltransferase PARP16 IC50 = 3400.0 nM 5.47 Inhibition of N-terminal MBP tagged/C-terminal PARP16 (unknown origin) expressed... 36598465
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 5400.0 nM 5.27 Inhibition of N-terminal MBP tagged/C-terminal TNKS1 (unknown origin) expressed ... 36598465
Protein mono-ADP-ribosyltransferase PARP6 IC50 = 7700.0 nM 5.11 Inhibition of N-terminal 6 His-MBP tagged human PARP6 expressed in Sf21 cells in... 36598465
Poly [ADP-ribose] polymerase 2 IC50 = 10000.0 nM 5.0 Inhibition of N-terminal MBP tagged/C-terminal PARP2 (unknown origin) expressed ... 36598465

Literature References

PubMed DOI Target Context # Activities
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP10 5
36598465 10.1021/acs.jmedchem.2c01460 ADMET 4
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP15 4
36598465 10.1021/acs.jmedchem.2c01460 No relevant target 3
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase TIPARP 2
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP14 2
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP12 2
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP11 2
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase 1 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP16 1
36598465 10.1021/acs.jmedchem.2c01460 HEK-293T 1
36598465 10.1021/acs.jmedchem.2c01460 Unchecked 1
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase 2 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP3 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP4 1
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase tankyrase-1 1
36598465 10.1021/acs.jmedchem.2c01460 Protein mono-ADP-ribosyltransferase PARP6 1
36598465 10.1021/acs.jmedchem.2c01460 Poly [ADP-ribose] polymerase tankyrase-2 1

Data from ChEMBL 36 via Core Engine