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Compound Detail

CHEMBL3593715

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O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3593715
Phase Preclinical
Structure Type MOL
InChI Key NZSKSXWSNJEOQY-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
1.37
ALogP
5
HBA
1
HBD
65.1
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N5O
MW 325.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.15 7.15 70.8 2
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.43 6.43 370.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 5.38 5.38 4200.0 1
Protein mono-ADP-ribosyltransferase PARP10
CHEMBL2429708
 IC50 5.27 5.27 5400.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 5.23 5.23 5900.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 4.89 4.89 13000.0 1
Protein mono-ADP-ribosyltransferase PARP4
CHEMBL6142
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 71.0 nM 7.15 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 70.79 nM 7.15 Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substra... 26183543
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 370.0 nM 6.43 Inhibition of human TNKS1 (1030 to 1317) using NAD substrate after 20 mins incub... 26183543
Poly [ADP-ribose] polymerase 2 IC50 = 4200.0 nM 5.38 Inhibition of full-length human ARTD2 using 500 nM NAD substrate after 3 hrs inc... 26183543
Protein mono-ADP-ribosyltransferase PARP10 IC50 = 5400.0 nM 5.27 Inhibition of human ARTD10 (809 to 1017) using 500 nM NAD substrate after 2.5 hr... 26183543
Poly [ADP-ribose] polymerase 1 IC50 = 5900.0 nM 5.23 Inhibition of full-length human ARTD1 using 500 nM NAD substrate after 1 hr incu... 26183543
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 13000.0 nM 4.89 Inhibition of full-length human ARTD3 using 500 nM NAD substrate after 1 hrs inc... 26183543
Protein mono-ADP-ribosyltransferase PARP4 IC50 = 33000.0 nM 4.48 Inhibition of human ARTD4 (250 to 565) using 500 nM NAD substrate after 2.5 hrs ... 26183543

Literature References

PubMed DOI Target Context # Activities
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-2 4
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP3 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 2 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase 1 1
26183543 10.1016/j.bmc.2015.06.063 Poly [ADP-ribose] polymerase tankyrase-1 1
26183543 10.1016/j.bmc.2015.06.063 HEK293 1
26183543 10.1016/j.bmc.2015.06.063 Unchecked 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP4 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP15 1
26183543 10.1016/j.bmc.2015.06.063 Protein mono-ADP-ribosyltransferase PARP10 1

Data from ChEMBL 36 via Core Engine