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Compound Detail

CHEMBL3914932

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CC1(C)CCc2[nH]c3cc(F)cc4c3c2C1=NNC4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3914932
Phase Preclinical
Structure Type MOL
InChI Key UCDKHNXJMSHBER-UHFFFAOYSA-N
3
Targets
14
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.3
MW (Da)
2.73
ALogP
2
HBA
2
HBD
57.2
PSA (Ų)
0.76
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14FN3O
MW 271.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.11

Activity Summary

IC50 13 meas. best 9.15
EC50 1 meas. best 7.34

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 2
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.28 8.0333 5.2 3
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 EC50 7.34 7.34 45.5 1
Unchecked
CHEMBL612545
 IC50 6.16 6.16 700.0 2

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 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 2 IC50 = 0.7 nM 9.15 PARP-2 and PARP-3 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were condu... -
Poly [ADP-ribose] polymerase 1 IC50 = 5.2 nM 8.28 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 5.2 nM 8.28 PARP-1 Enzymatic Assay: PARP-1 enzymatic assay was conducted using a method modi... -
Poly [ADP-ribose] polymerase 1 IC50 = 28.8 nM 7.54 Inhibition of human PARP-1 catalytic domain (662 to 1011 residues) expressed in ... 33264017
Poly [ADP-ribose] polymerase 1 EC50 = 45.5 nM 7.34 Inhibition of PARP-1 in human HeLa cells incubated for 18 hrs in presence of H2O... 33264017
Unchecked IC50 = 700.0 nM 6.16 Enzymatic Assay: PARP-2 and PARP-3 enzymatic assays were conducted using commerc... -
Unchecked IC50 = 700.0 nM 6.16 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 Poly [ADP-ribose] polymerase 2 1

Data from ChEMBL 36 via Core Engine