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Compound Detail

CHEMBL4082226

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c1ccc2c(NCc3cn(CCCN4CCCCC4)nn3)c3oc4ccccc4c3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082226
Phase Preclinical
Structure Type MOL
InChI Key XCZIRJZDMHCYQY-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

440.6
MW (Da)
5.21
ALogP
7
HBA
1
HBD
72.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N6O
MW 440.55
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 4 meas. best 6.77
Kd 4 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 6.77 6.77 170.0 1
Unchecked
CHEMBL612545
 Kd 5.51 5.0075 3060.0 4
Raji
CHEMBL614628
 IC50 5.31 5.31 4910.0 1
A549
CHEMBL392
 IC50 5.29 5.29 5150.0 1
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 170.0 nM 6.77 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 3060.0 nM 5.51 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
Raji IC50 = 4910.0 nM 5.31 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
A549 IC50 = 5150.0 nM 5.29 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 5900.0 nM 5.23 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
Unchecked Kd = 21900.0 nM 4.66 Binding affinity to 5'-biotin labeled TATAGCTATA duplex DNA hairpin (unknown ori... 28514170
Unchecked Kd = 23300.0 nM 4.63 Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin... 28514170
Unchecked IC50 = 30450.0 nM 4.52 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 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