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Compound Detail

CHEMBL3984980

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CC1(C)CC2=NNC(=O)c3cccc4c3c2c(n4CCN2CCCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3984980
Phase Preclinical
Structure Type MOL
InChI Key LNWPRZVIPZXIHL-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.55
ALogP
4
HBA
1
HBD
49.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N4O
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.83

Activity Summary

IC50 11 meas. best 9.7
EC50 1 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.7 9.7 0.2 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.54 8.54 2.9 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.49 8.49 3.2 1
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 0.2 nM 9.7 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 0.2 nM 9.7 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 2.9 nM 8.54 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 2.9 nM 8.54 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 3.2 nM 8.49 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Unchecked IC50 = 200.0 nM 6.7 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 700.0 nM 6.16 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 No relevant target 1
33264017 10.1021/acs.jmedchem.0c01346 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33264017 10.1021/acs.jmedchem.0c01346 Poly [ADP-ribose] polymerase 2 1

Data from ChEMBL 36 via Core Engine