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Compound Detail

CHEMBL4545565

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Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545565
Phase Preclinical
Structure Type MOL
InChI Key ORKVHLCVQDSOAL-UHFFFAOYSA-N
6
Targets
14
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
3.36
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13F3N2O
MW 306.29
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.06

Activity Summary

IC50 12 meas. best 5.75
EC50 2 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 5.75 5.745 1800.0 2
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 EC50 5.64 5.3 2300.0 2
Protein mono-ADP-ribosyltransferase PARP16
CHEMBL4105981
 IC50 5.17 5.17 6700.0 2
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 4.72 4.72 19000.0 2
Protein mono-ADP-ribosyltransferase PARP11
CHEMBL2380189
 IC50 4.29 4.29 51286.1 2
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 4.22 4.215 60256.0 2
Protein mono-ADP-ribosyltransferase PARP15
CHEMBL2176778
 IC50 4.2 4.2 63000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 1800.0 nM 5.75 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 1819.7 nM 5.74 Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP10 EC50 = 2300.0 nM 5.64 Inhibition of GFP-tagged human PARP10 expressed in HEK293T cells assessed as red... 30655950
Protein mono-ADP-ribosyltransferase PARP16 IC50 = 6700.0 nM 5.17 Inhibition of human transmembrane domain deficient His-SUMO-tagged PARP16 expres... 30655950
Protein mono-ADP-ribosyltransferase PARP16 IC50 = 6760.83 nM 5.17 Inhibition of human transmembrane domain deficient His-SUMO-tagged PARP16 expres... 30655950
Protein mono-ADP-ribosyltransferase PARP10 EC50 = 11000.0 nM 4.96 Inhibition of GFP-tagged human PARP10 expressed in HEK293T cells assessed as red... 30655950
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 19000.0 nM 4.72 Inhibition of human PARP7 assessed as reduction in MARylation of SRPK2 substrate... 30655950
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 19054.61 nM 4.72 Inhibition of human PARP7 assessed as reduction in MARylation of SRPK2 substrate... 30655950
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 51700.0 nM 4.29 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP11 IC50 = 51286.14 nM 4.29 Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia ... 30655950
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 60255.96 nM 4.22 Inhibition of human PARP14 catalytic-WWE domain (1459 to 1801 residues) expresse... 30655950
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 61000.0 nM 4.21 Inhibition of human PARP14 catalytic-WWE domain (1459 to 1801 residues) expresse... 30655950
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 63000.0 nM 4.2 Inhibition of human PARP15 catalytic domain assessed as reduction in MARylation ... 30655950
Protein mono-ADP-ribosyltransferase PARP15 IC50 = 63095.73 nM 4.2 Inhibition of human PARP15 catalytic domain assessed as reduction in MARylation ... 30655950

Literature References

PubMed DOI Target Context # Activities
30655950 10.1021/acsmedchemlett.8b00429 Unchecked 16
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP10 7
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP11 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase TIPARP 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP14 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP15 2
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP16 2
30655950 10.1021/acsmedchemlett.8b00429 Poly [ADP-ribose] polymerase 1 1
30655950 10.1021/acsmedchemlett.8b00429 Poly [ADP-ribose] polymerase 2 1
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP3 1
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP4 1
30655950 10.1021/acsmedchemlett.8b00429 Poly [ADP-ribose] polymerase tankyrase-2 1
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP8 1
30655950 10.1021/acsmedchemlett.8b00429 Protein mono-ADP-ribosyltransferase PARP12 1

Data from ChEMBL 36 via Core Engine