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Compound Detail

CHEMBL2322613

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CN(C(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)C1CC(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2322613
Phase Preclinical
Structure Type MOL
InChI Key UABQPUNAJLSLCT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
4.05
ALogP
4
HBA
1
HBD
83.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H20FN3O3
MW 441.46
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 4.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.95 4.95 11230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 11230.0 nM 4.95 Inhibition of human recombinant PARP1 after 1 hr by ELISA 23473053

Literature References

PubMed DOI Target Context # Activities
23473053 10.1021/jm301825t ADMET 1
23473053 10.1021/jm301825t V79 1
23473053 10.1021/jm301825t Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine