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

CHEMBL4776820

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
N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4776820
Phase Preclinical
Structure Type MOL
InChI Key IBBZXRLLZKUNIM-HXUWFJFHSA-N
6
Targets
7
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.16
ALogP
5
HBA
1
HBD
76.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N5O
MW 397.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.99

Activity Summary

IC50 7 meas. best 10.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-436
CHEMBL4296465
 IC50 10.46 10.46 0.0 1
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 8.96 8.96 1.1 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 8.09 8.09 8.1 1
Poly [ADP-ribose] polymerase tankyrase-2
CHEMBL6154
 IC50 7.13 7.13 74.0 1
Poly [ADP-ribose] polymerase tankyrase-1
CHEMBL6164
 IC50 6.11 6.11 769.0 1
Protein mono-ADP-ribosyltransferase PARP3
CHEMBL5083
 IC50 5.1 5.1 8000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 37363.12 ng.hr.mL-1 Mus musculus
AUC 160184.44 ng.hr.mL-1 Mus musculus
CL 0.4 mL.min-1.kg-1 Mus musculus
Cmax 11000.0 nM Mus musculus
Cmax 31000.0 nM Mus musculus
F 43.0 % Mus musculus
T1/2 5.1 hr Mus musculus
Tmax 0.08 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-436 IC50 = 0.035 nM 10.46 Cytotoxicity against human MDA-MB-436 cells assessed as inhibition of cell viabi... 33120078
Poly [ADP-ribose] polymerase 1 IC50 = 1.1 nM 8.96 Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues)... 33120078
Poly [ADP-ribose] polymerase 2 IC50 = 8.1 nM 8.09 Inhibition of N-terminal GST-tagged human PARP2 (2 to 583 residues) expressed in... 33120078
Poly [ADP-ribose] polymerase tankyrase-2 IC50 = 74.0 nM 7.13 Inhibition of TNKS2 (unknown origin) 33120078
Poly [ADP-ribose] polymerase tankyrase-1 IC50 = 769.0 nM 6.11 Inhibition of TNKS1 (unknown origin) 33120078
Protein mono-ADP-ribosyltransferase PARP3 IC50 = 8000.0 nM 5.1 Inhibition of PARP3 (unknown origin) 33120078

Literature References

PubMed DOI Target Context # Activities
33120078 10.1016/j.bmc.2020.115819 ADMET 29
33120078 10.1016/j.bmc.2020.115819 MDA-MB-436 9
33120078 10.1016/j.bmc.2020.115819 CAPAN-1 3
33120078 10.1016/j.bmc.2020.115819 SK-ES1 2
33120078 10.1016/j.bmc.2020.115819 Poly [ADP-ribose] polymerase 1 2
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 3A4 1
33120078 10.1016/j.bmc.2020.115819 Unchecked 1
33120078 10.1016/j.bmc.2020.115819 Adrenergic receptor alpha-1 1
33120078 10.1016/j.bmc.2020.115819 5-hydroxytryptamine receptor 2B 1
33120078 10.1016/j.bmc.2020.115819 Poly [ADP-ribose] polymerase tankyrase-2 1
33120078 10.1016/j.bmc.2020.115819 Poly [ADP-ribose] polymerase tankyrase-1 1
33120078 10.1016/j.bmc.2020.115819 Protein mono-ADP-ribosyltransferase PARP3 1
33120078 10.1016/j.bmc.2020.115819 HEK293 1
33120078 10.1016/j.bmc.2020.115819 MCF7 1
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 2E1 1
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 2D6 1
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 2C19 1
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 2C9 1
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 2B6 1
33120078 10.1016/j.bmc.2020.115819 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine