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Compound Detail

CHEMBL3969742

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O=C1NN=C2CCCCc3[nH]c4cccc1c4c32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969742
Phase Preclinical
Structure Type MOL
InChI Key FLCHMGRFSJQORK-UHFFFAOYSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.34
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.73
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 C14H13N3O
MW 239.28
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 8.96
EC50 1 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 8.96 8.96 1.1 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.51 8.51 3.1 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.17 8.17 6.7 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.81 6.81 154.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 1.1 nM 8.96 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 1.1 nM 8.96 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 3.1 nM 8.51 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 6.7 nM 8.17 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 6.7 nM 8.17 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 154.0 nM 6.81 Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... -
Unchecked IC50 = 1100.0 nM 5.96 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -

Literature References

PubMed DOI Target Context # Activities
33264017 10.1021/acs.jmedchem.0c01346 Poly [ADP-ribose] polymerase 1 2
33264017 10.1021/acs.jmedchem.0c01346 Poly [ADP-ribose] polymerase 2 1

Data from ChEMBL 36 via Core Engine