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Compound Detail

CHEMBL4128574

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NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4cccc(F)c4)CC3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128574
Phase Preclinical
Structure Type MOL
InChI Key WZYQDWOOAZBCFD-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
4.74
ALogP
3
HBA
1
HBD
72.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23FN2O3
MW 418.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 4 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 6.61 6.605 245.5 2
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 5.84 5.83 1445.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 245.47 nM 6.61 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 250.0 nM 6.6 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 1445.44 nM 5.84 Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... 29748053
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 1500.0 nM 5.82 Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... 29748053

Literature References

PubMed DOI Target Context # Activities
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP14 2
29748053 10.1016/j.bmcl.2018.04.056 Protein mono-ADP-ribosyltransferase PARP10 2
29748053 10.1016/j.bmcl.2018.04.056 Unchecked 1

Data from ChEMBL 36 via Core Engine