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Compound Detail

CHEMBL3926240

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CCN(CC)CCn1c2c3c4c(cccc41)C(=O)NN=C3CC(C)(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3926240
Phase Preclinical
Structure Type MOL
InChI Key OGMWSRSCJFPYFR-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
3.40
ALogP
4
HBA
1
HBD
49.6
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N4O
MW 352.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.92

Activity Summary

IC50 14 meas. best 9.52
EC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.52 9.52 0.3 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.48 8.48 3.3 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.62 5.62 2400.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 0.3 nM 9.52 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 0.3 nM 9.52 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 3.3 nM 8.48 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 3.3 nM 8.48 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 12.0 nM 7.92 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Unchecked IC50 = 300.0 nM 6.52 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 2400.0 nM 5.62 Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... -
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 11000.0 nM 4.96 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -

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