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Compound Detail

CHEMBL3970252

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CC(C)(N)C(=O)N1CC2=NNC(=O)c3cccc4[nH]c(c2c34)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3970252
Phase Preclinical
Structure Type MOL
InChI Key MWIUPFYRAAIUMB-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
0.69
ALogP
4
HBA
3
HBD
103.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17N5O2
MW 311.35
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.45

Activity Summary

IC50 11 meas. best 9.0
EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.0 9.0 1.0 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.59 8.29 2.6 3
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.4 8.4 4.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 IC50 6.0 5.375 1000.0 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 1.0 nM 9.0 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 1.0 nM 9.0 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 2.6 nM 8.59 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 EC50 = 4.0 nM 8.4 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 7.2 nM 8.14 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 7.2 nM 8.14 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 18.0 nM 7.75 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Unchecked IC50 = 1000.0 nM 6.0 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 3800.0 nM 5.42 Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... -
Unchecked IC50 = 18000.0 nM 4.75 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 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