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

CHEMBL3925115

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
CC(C)C1CC2=NNC(=O)c3cc(F)cc4[nH]c(c2c34)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3925115
Phase Preclinical
Structure Type MOL
InChI Key ISQUAVJORRNWGA-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
2.97
ALogP
2
HBA
2
HBD
57.2
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 C16H16FN3O
MW 285.32
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.36

Activity Summary

IC50 8 meas. best 9.15
EC50 1 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.15 9.15 0.7 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 8.62 8.62 2.4 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.48 8.48 3.3 2
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.54 5.54 29.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 2 IC50 = 0.7 nM 9.15 Inhibition of PARP-2 (unknown origin) pre-incubated for 30 mins before addition ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 2.4 nM 8.62 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 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 tankyrase-2 IC50 = 29.0 nM 7.54 Tankyrase-2 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using com... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 29000.0 nM 4.54 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using commercial Tank... -
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 29000.0 nM 4.54 Enzymatic Assay: Tankyrase-2 enzymatic assay was conducted using commercial Tank... -

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 Poly [ADP-ribose] polymerase 2 1

Data from ChEMBL 36 via Core Engine