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

CHEMBL3606007

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)c1cccc2c1C(=O)N(C1CCN(Cc3cccnc3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3606007
Phase Preclinical
Structure Type MOL
InChI Key OVLKNUOJLKTKMD-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
1.80
ALogP
4
HBA
1
HBD
79.5
PSA (Ų)
0.91
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 C20H22N4O2
MW 350.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.11

Activity Summary

Kd 6 meas. best 7.16
IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 Kd 7.16 7.1533 70.0 3
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 Kd 5.17 4.8367 6800.0 3
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 4.87 4.87 13400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 Kd = 70.0 nM 7.16 Biochemical Assay: Preferably, for the screening method above cited, both the PA... -
Poly [ADP-ribose] polymerase 1 Kd = 70.0 nM 7.16 Biochemical Assay: The assay is based on the use of a probe of formula (IP) that... -
Poly [ADP-ribose] polymerase 1 Kd = 72.0 nM 7.14 Binding affinity to full length recombinant human PARP-1 by fluorescence polariz... 26222319
Poly [ADP-ribose] polymerase 2 Kd = 6804.0 nM 5.17 Binding affinity to full length recombinant human PARP-2 by fluorescence polariz... 26222319
Poly [ADP-ribose] polymerase 2 Kd = 6800.0 nM 5.17 Biochemical Assay: Preferably, for the screening method above cited, both the PA... -
Poly [ADP-ribose] polymerase 1 IC50 = 13400.0 nM 4.87 Inhibition of PARP1 in human HeLa cells assessed as reduction of H2O2-induced PA... 26222319
Poly [ADP-ribose] polymerase 2 Kd = 68000.0 nM 4.17 Biochemical Assay: The assay is based on the use of a probe of formula (IP) that... -

Literature References

PubMed DOI Target Context # Activities
26222319 10.1021/acs.jmedchem.5b00680 Poly [ADP-ribose] polymerase 1 2
26222319 10.1021/acs.jmedchem.5b00680 Poly [ADP-ribose] polymerase 2 1
26222319 10.1021/acs.jmedchem.5b00680 Unchecked 1

Data from ChEMBL 36 via Core Engine