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Compound Detail

CHEMBL3740104

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N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3740104
Phase Preclinical
Structure Type MOL
InChI Key ZDDPBFWHZOJFHF-UHFFFAOYSA-N
9
Targets
10
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
2.74
ALogP
6
HBA
1
HBD
106.0
PSA (Ų)
0.51
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 C26H22N6O2
MW 450.50
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.75

Activity Summary

IC50 8 meas. best 9.0
EC50 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 9.0 9.0 1.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.0 9.0 1.0 1
PARP 1, 2 and 3
CHEMBL3390820
 EC50 8.52 7.715 3.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.52 8.52 3.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 8.05 8.05 9.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 7.34 7.34 46.0 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 6.8 6.8 160.0 1
Tankyrase 1/2
CHEMBL3038515
 IC50 6.65 6.65 222.0 1
Protein mono-ADP-ribosyltransferase PARP6
CHEMBL2380187
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 83.0 mL.min-1.kg-1 Rattus norvegicus
CL 933.0 mL.min-1.g-1 Homo sapiens
CL 26.0 mL.min-1.kg-1 Mus musculus
F 12.0 % Rattus norvegicus
F 4.4 % Mus musculus
Fu 0.032 - Homo sapiens
Fu 0.036 - Rattus norvegicus
Fu 0.06 - Mus musculus
T1/2 1.6 hr Rattus norvegicus
T1/2 2.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 1.0 nM 9.0 Inhibition of full length human PARP1 expressed in Baculovirus infected Sf9 inse... 26546219
Poly [ADP-ribose] polymerase 2 IC50 = 1.0 nM 9.0 Inhibition of human PARP2 (2 to 583 residues) expressed in Baculovirus infected ... 26546219
PARP 1, 2 and 3 EC50 = 3.0 nM 8.52 Inhibition of PARP in human MDA-MB-468 cells assessed as induction of centrosome... 26546219
NON-PROTEIN TARGET IC50 = 3.0 nM 8.52 Cytotoxicity against human OCI-LY19 assessed as growth inhibition after 3 days b... 26546219
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 9.0 nM 8.05 Inhibition of human TNKS1 (1001 to 1327 residues) expressed in Baculovirus infec... 26546219
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 46.0 nM 7.34 Inhibition of PARP3 (unknown origin) using activated DNA as substrate after 1 hr... 26546219
PARP 1, 2 and 3 EC50 = 123.0 nM 6.91 Inhibition of PARP in multi-drug resistant human MCF7 cells assessed as inductio... 26546219
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 160.0 nM 6.8 Inhibition of human TNKS2 (667 to 1166 residues) expressed in Baculovirus infect... 26546219
Tankyrase 1/2 IC50 = 222.0 nM 6.65 Inhibition of TNSK1/2-activated Wnt pathway in human DLD-1 TOPFlash/EF1a Renilla... 26546219
Protein mono-ADP-ribosyltransferase PARP6 IC50 = 640.0 nM 6.19 Inhibition of full length human PARP6 expressed in a Baculovirus infected Sf9 in... 26546219

Literature References

PubMed DOI Target Context # Activities
26546219 10.1016/j.bmcl.2015.10.079 Rattus norvegicus 4
26546219 10.1016/j.bmcl.2015.10.079 Mus musculus 4
26546219 10.1016/j.bmcl.2015.10.079 Hepatocyte 3
26546219 10.1016/j.bmcl.2015.10.079 PARP 1, 2 and 3 3
26546219 10.1016/j.bmcl.2015.10.079 No relevant target 2
26546219 10.1016/j.bmcl.2015.10.079 Molecular identity unknown 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
26546219 10.1016/j.bmcl.2015.10.079 Protein mono-ADP-ribosyltransferase PARP6 1
26546219 10.1016/j.bmcl.2015.10.079 NON-PROTEIN TARGET 1
26546219 10.1016/j.bmcl.2015.10.079 Tankyrase 1/2 1
26546219 10.1016/j.bmcl.2015.10.079 Plasma 1
26546219 10.1016/j.bmcl.2015.10.079 Liver microsome 1
26546219 10.1016/j.bmcl.2015.10.079 Poly [ADP-ribose] polymerase tankyrase-2 1
26546219 10.1016/j.bmcl.2015.10.079 Poly [ADP-ribose] polymerase tankyrase-1 1
26546219 10.1016/j.bmcl.2015.10.079 Protein mono-ADP-ribosyltransferase PARP3 1
26546219 10.1016/j.bmcl.2015.10.079 Poly [ADP-ribose] polymerase 2 1
26546219 10.1016/j.bmcl.2015.10.079 Poly [ADP-ribose] polymerase 1 1

Data from ChEMBL 36 via Core Engine