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

CHEMBL4069956

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
c1ccc2c(NCc3cn(CCN4CCCCC4)nn3)c3oc4ccccc4c3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069956
Phase Preclinical
Structure Type MOL
InChI Key PAZSZCNPGHQPTL-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.82
ALogP
7
HBA
1
HBD
72.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O
MW 426.52
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.33

Activity Summary

IC50 4 meas. best 5.56
Kd 4 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 5.56 5.56 2730.0 1
Unchecked
CHEMBL612545
 Kd 5.42 5.0433 3780.0 3
A549
CHEMBL392
 IC50 5.29 5.29 5110.0 1
CA46
CHEMBL612566
 IC50 5.25 5.25 5600.0 1
Unchecked
CHEMBL612545
 IC50 4.7 4.7 19840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 2730.0 nM 5.56 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 3780.0 nM 5.42 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
A549 IC50 = 5110.0 nM 5.29 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
CA46 IC50 = 5600.0 nM 5.25 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 6300.0 nM 5.2 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
Unchecked IC50 = 19840.0 nM 4.7 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 28514170
Unchecked Kd = 31200.0 nM 4.51 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170

Literature References

PubMed DOI Target Context # Activities
28514170 10.1021/acs.jmedchem.7b00016 Unchecked 9
28514170 10.1021/acs.jmedchem.7b00016 Raji 1
28514170 10.1021/acs.jmedchem.7b00016 A549 1
28514170 10.1021/acs.jmedchem.7b00016 CA46 1

Data from ChEMBL 36 via Core Engine