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Compound Detail

CHEMBL4069001

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c1ccc2c(NCc3cn(CCCN4CCCC4)nn3)c3oc4ccccc4c3nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069001
Phase Preclinical
Structure Type MOL
InChI Key WYGWKXFPTCCZAH-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.82
ALogP
7
HBA
1
HBD
72.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
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 -1.37

Activity Summary

IC50 4 meas. best 7.7
Kd 4 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 7.7 7.7 20.0 1
A549
CHEMBL392
 IC50 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 Kd 5.96 5.0625 1100.0 4
Raji
CHEMBL614628
 IC50 5.4 5.4 3960.0 1
Unchecked
CHEMBL612545
 IC50 4.79 4.79 16050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 20.0 nM 7.7 Antiproliferative activity against human CA46 cells after 48 hrs by MTT assay 28514170
A549 IC50 = 260.0 nM 6.58 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28514170
Unchecked Kd = 1100.0 nM 5.96 Binding affinity to 5'-FAM labeled c-Myc Pu22 G-quadruplex DNA (unknown origin) ... 28514170
Unchecked Kd = 2740.0 nM 5.56 Binding affinity to 5'-biotin labeled c-Myc Pu22 G-quadruplex DNA (unknown origi... 28514170
Raji IC50 = 3960.0 nM 5.4 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28514170
Unchecked IC50 = 16050.0 nM 4.79 Antiproliferative activity against mouse primary mesangial cells after 48 hrs by... 28514170
Unchecked Kd = 29500.0 nM 4.53 Binding affinity to 5'-FAM labeled TATAGCTATA duplex DNA hairpin (unknown origin... 28514170
Unchecked Kd = 63600.0 nM 4.2 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 37
28514170 10.1021/acs.jmedchem.7b00016 A549 4
28514170 10.1021/acs.jmedchem.7b00016 Raji 3
28514170 10.1021/acs.jmedchem.7b00016 Mus musculus 2
28514170 10.1021/acs.jmedchem.7b00016 CA46 1

Data from ChEMBL 36 via Core Engine