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Compound Detail

CHEMBL3907535

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

Basic Information

ChEMBL ID CHEMBL3907535
Phase Preclinical
Structure Type MOL
InChI Key PZDZBZWWQUDTKX-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

268.3
MW (Da)
1.84
ALogP
3
HBA
2
HBD
60.5
PSA (Ų)
0.83
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 C15H16N4O
MW 268.32
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.59

Activity Summary

IC50 14 meas. best 9.1
EC50 1 meas. best 8.3

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 8.3 8.3 5.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.15 8.15 7.1 2
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 6.12 6.12 760.0 1
Unchecked
CHEMBL612545
 IC50 6.1 6.1 800.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 141.0 ng.hr.mL-1 Rattus norvegicus
CL 114.0 mL.min-1.kg-1 Rattus norvegicus
CL 174.3 mL.min-1.kg-1 Mus musculus
F 19.0 % Rattus norvegicus

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 = 5.0 nM 8.3 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Poly [ADP-ribose] polymerase 1 IC50 = 7.1 nM 8.15 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 7.1 nM 8.15 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 760.0 nM 6.12 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Unchecked IC50 = 800.0 nM 6.1 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 1200.0 nM 5.92 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 ADMET 4
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