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

CHEMBL4128256

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
NC(=O)c1ccc(Oc2cccc(C(=O)N3CCCC(c4ccccc4)C3)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128256
Phase Preclinical
Structure Type MOL
InChI Key KRAKGQDGZYJAKV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.60
ALogP
3
HBA
1
HBD
72.6
PSA (Ų)
0.68
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 C25H24N2O3
MW 400.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 6.22 6.22 600.0 2
Protein mono-ADP-ribosyltransferase PARP14
CHEMBL2176777
 IC50 5.44 5.44 3600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 602.56 nM 6.22 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 600.0 nM 6.22 Inhibition of full length recombinant His6-tagged human PARP10 expressed in Esch... 29748053
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 3630.78 nM 5.44 Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic dom... 29748053
Protein mono-ADP-ribosyltransferase PARP14 IC50 = 3600.0 nM 5.44 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

Data from ChEMBL 36 via Core Engine