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Compound Detail

CHEMBL4085912

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CN(C)CCCNc1c2ccccc2nc2c1oc1ccc(OCC3CCN(C)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085912
Phase Preclinical
Structure Type MOL
InChI Key ZXPRLUXJTHUVDC-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
5.22
ALogP
6
HBA
1
HBD
53.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N4O2
MW 446.60
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.84

Activity Summary

IC50 4 meas. best 5.81
Kd 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 5.89 5.89 1300.0 1
Unchecked
CHEMBL612545
 IC50 5.81 5.81 1560.0 1
Raji
CHEMBL614628
 IC50 5.33 5.33 4700.0 1
CCRF-CEM
CHEMBL382
 IC50 4.74 4.74 18100.0 1
U-266
CHEMBL2366315
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1300.0 nM 5.89 Binding affinity to 5'-FAM labeled c-Myc Pu27 G-quadruplex DNA (unknown origin) ... 28603988
Unchecked IC50 = 1560.0 nM 5.81 Inhibition of NM23-H2 binding to 5'-FAM labeled c-Myc Pu27 G-quadruplex DNA (unk... 28603988
Raji IC50 = 4700.0 nM 5.33 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28603988
CCRF-CEM IC50 = 18100.0 nM 4.74 Antiproliferative activity against human CCRF-CEM cells after 12 hrs by MTT assa... 28603988
U-266 IC50 = 23000.0 nM 4.64 Antiproliferative activity against human U266B1 cells after 12 hrs by MTT assay 28603988

Literature References

PubMed DOI Target Context # Activities
28603988 10.1021/acs.jmedchem.7b00099 Raji 38
28603988 10.1021/acs.jmedchem.7b00099 Unchecked 18
28603988 10.1021/acs.jmedchem.7b00099 ADMET 2
28603988 10.1021/acs.jmedchem.7b00099 Mus musculus 2
28603988 10.1021/acs.jmedchem.7b00099 CCRF-CEM 1
28603988 10.1021/acs.jmedchem.7b00099 U-266 1
28530833 10.1021/acs.jmedchem.6b01444 Unchecked 1

Data from ChEMBL 36 via Core Engine