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Compound Detail

CHEMBL5274451

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O=C1CCc2cc(-c3ccccc3F)ccc2C2(CCCCC2)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274451
Phase Preclinical
Structure Type MOL
InChI Key FUUOPLKUAWRLLD-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
4.71
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22FNO
MW 323.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.15

Activity Summary

IC50 9 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 7.72 7.7067 19.0 3
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 7.52 7.52 30.4 1
A549
CHEMBL392
 IC50 5.7 5.565 2010.0 2
HepG2
CHEMBL395
 IC50 5.7 5.7 2010.0 1
HCT-116
CHEMBL394
 IC50 5.41 5.41 3940.0 1
MCF7
CHEMBL387
 IC50 5.37 5.37 4250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 19.0 nM 7.72 Inhibition of PARP1 (unknown origin) 36989813
Poly [ADP-ribose] polymerase 1 IC50 = 19.9 nM 7.7 Inhibition of PARP1 (unknown origin) 36512711
Poly [ADP-ribose] polymerase 1 IC50 = 19.9 nM 7.7 Inhibition of PARP1 (unknown origin) 38838546
Poly [ADP-ribose] polymerase 2 IC50 = 30.45 nM 7.52 Inhibition of PARP2 (unknown origin) 38838546
A549 IC50 = 2010.0 nM 5.7 Antiproliferative activity against human A549 cells assessed as cell growth inhi... 36512711
HepG2 IC50 = 2010.0 nM 5.7 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38838546
A549 IC50 = 3670.0 nM 5.43 Antiproliferative activity against human A549 cells assessed as reduction in cel... 38838546
HCT-116 IC50 = 3940.0 nM 5.41 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38838546
MCF7 IC50 = 4250.0 nM 5.37 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 38838546

Literature References

PubMed DOI Target Context # Activities
36512711 10.1021/acs.jmedchem.2c01352 Poly [ADP-ribose] polymerase 1 1
36512711 10.1021/acs.jmedchem.2c01352 A549 1
36989813 10.1016/j.ejmech.2023.115300 Poly [ADP-ribose] polymerase 1 1
38838546 10.1016/j.ejmech.2024.116535 Poly [ADP-ribose] polymerase 1 1
38838546 10.1016/j.ejmech.2024.116535 Poly [ADP-ribose] polymerase 2 1
38838546 10.1016/j.ejmech.2024.116535 HepG2 1
38838546 10.1016/j.ejmech.2024.116535 A549 1
38838546 10.1016/j.ejmech.2024.116535 MCF7 1
38838546 10.1016/j.ejmech.2024.116535 HCT-116 1

Data from ChEMBL 36 via Core Engine