Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3972156

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1(C)CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3972156
Phase Preclinical
Structure Type MOL
InChI Key HHHFTURDICHXNW-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.59
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.74
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 C15H15N3O
MW 253.31
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.28

Activity Summary

IC50 11 meas. best 9.22
EC50 1 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.22 9.22 0.6 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.54 8.54 2.9 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.2 8.2 6.3 2
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.08 6.08 832.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 0.6 nM 9.22 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 0.6 nM 9.22 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 2.9 nM 8.54 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 6.3 nM 8.2 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 6.3 nM 8.2 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Unchecked IC50 = 600.0 nM 6.22 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 832.0 nM 6.08 Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... -

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