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Compound Detail

CHEMBL3929705

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O=C1NN=C2CCCc3[nH]c4cc(F)cc1c4c32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929705
Phase Preclinical
Structure Type MOL
InChI Key YKIBUJVDRWECHV-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

243.2
MW (Da)
2.09
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 C13H10FN3O
MW 243.24
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.94

Activity Summary

IC50 11 meas. best 9.1
EC50 1 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.1 9.1 0.8 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.26 8.26 5.5 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.22 8.22 6.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.99 6.99 102.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 0.8 nM 9.1 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 0.8 nM 9.1 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 5.5 nM 8.26 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 6.0 nM 8.22 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 6.0 nM 8.22 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 102.0 nM 6.99 Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... -
Unchecked IC50 = 800.0 nM 6.1 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