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

CHEMBL5403305

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
CCC(CC)N1CCN(C(=O)c2cc(Cn3c(=O)[n-]c(=O)c4ccccc43)ccc2F)CC1=O.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403305
Phase Preclinical
Structure Type MOL
InChI Key HBKQJEOJZXXHOE-UHFFFAOYSA-M
Parent Compound CHEMBL5406119
Active Moiety CHEMBL5406119
6
Targets
9
Activities
2
Assay Types
15
PK Parameters
19
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
2.35
ALogP
5
HBA
1
HBD
95.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26FN4NaO4
MW 488.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.49

Activity Summary

IC50 7 meas. best 9.68
Kd 2 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase TIPARP
CHEMBL2380188
 IC50 9.68 9.68 0.2 1
Unchecked
CHEMBL612545
 Kd 9.12 9.1 0.8 2
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.06 9.06 0.9 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.03 9.03 0.9 2
Protein mono-ADP-ribosyltransferase PARP8
CHEMBL3091262
 IC50 7.89 7.89 13.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 7.29 7.29 51.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 612.0 ng.hr.mL-1 Mus musculus
AUC 417.0 ng.hr.mL-1 Mus musculus
AUC 617.0 ng.hr.mL-1 Mus musculus
AUC 419.0 ng.hr.mL-1 Mus musculus
Cmax 3296.82 nM Mus musculus
Cmax 5211.04 nM Mus musculus
F 14.7 % Mus musculus
MRT 0.32 hr Mus musculus
MRT 0.13 hr Mus musculus
T1/2 2.362 hr Felis catus
T1/2 2.325 hr Felis catus
T1/2 0.27 hr Mus musculus
T1/2 0.13 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 0.03 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase TIPARP IC50 = 0.21 nM 9.68 Inhibition of human recombinant N-terminal FLAG-tagged PARP7 (400 to 657(end) re... 37843892
Unchecked Kd = 0.75 nM 9.12 Binding affinity to cat PARP2 assessed as dissociation constant by SPR assay 37843892
Unchecked Kd = 0.83 nM 9.08 Binding affinity to cat PARP1 assessed as dissociation constant by SPR assay 37843892
Poly [ADP-ribose] polymerase 2 IC50 = 0.87 nM 9.06 Inhibition of human recombinant PARP2 expressed in Escherichia coli BL21(DE3) in... 37843892
Poly [ADP-ribose] polymerase 2 IC50 = 0.87 nM 9.06 Inhibition of human recombinant N-terminal GST-tagged PARP2 (2 to 583(end) resid... 37843892
Poly [ADP-ribose] polymerase 1 IC50 = 0.94 nM 9.03 Inhibition of human recombinant PARP1 expressed in Escherichia coli BL21(DE3) in... 37843892
Poly [ADP-ribose] polymerase 1 IC50 = 0.94 nM 9.03 Inhibition of human recombinant N-terminal GST-tagged PARP1 (2 to 1014(end) resi... 37843892
Protein mono-ADP-ribosyltransferase PARP8 IC50 = 13.0 nM 7.89 Inhibition of PARP8 (unknown origin) 37843892
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 51.0 nM 7.29 Inhibition of human recombinant N-terminal GST-tagged PARP3 (2 to 540(end) resid... 37843892

Literature References

PubMed DOI Target Context # Activities
37843892 10.1021/acs.jmedchem.3c01152 ADMET 18
37843892 10.1021/acs.jmedchem.3c01152 Unchecked 9
37843892 10.1021/acs.jmedchem.3c01152 DU-145 3
37843892 10.1021/acs.jmedchem.3c01152 MDA-MB-436 3
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase TIPARP 3
37843892 10.1021/acs.jmedchem.3c01152 Poly [ADP-ribose] polymerase 1 2
37843892 10.1021/acs.jmedchem.3c01152 MC-38 2
37843892 10.1021/acs.jmedchem.3c01152 Poly [ADP-ribose] polymerase 2 2
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP8 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP10 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP11 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP12 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP14 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP15 1
37843892 10.1021/acs.jmedchem.3c01152 Poly [ADP-ribose] polymerase tankyrase-1 1
37843892 10.1021/acs.jmedchem.3c01152 Poly [ADP-ribose] polymerase tankyrase-2 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP6 1
37843892 10.1021/acs.jmedchem.3c01152 Protein mono-ADP-ribosyltransferase PARP3 1
37843892 10.1021/acs.jmedchem.3c01152 No relevant target 1

Data from ChEMBL 36 via Core Engine