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Compound Detail

CHEMBL4062064

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CN(C)CCCNc1c2ccccc2nc2c1oc1cc(OCCN(C)C)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062064
Phase Preclinical
Structure Type MOL
InChI Key JSPKSCFWXXBQJX-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
4.44
ALogP
6
HBA
1
HBD
53.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O2
MW 406.53
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 6.0
Kd 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 6.0 6.0 1000.0 1
Unchecked
CHEMBL612545
 Kd 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 1000.0 nM 6.0 Antiproliferative activity against human Raji cells after 48 hrs by MTT assay 28603988
Unchecked Kd = 1300.0 nM 5.89 Binding affinity to 5'-FAM labeled c-Myc Pu27 G-quadruplex DNA (unknown origin) ... 28603988

Literature References

PubMed DOI Target Context # Activities
28603988 10.1021/acs.jmedchem.7b00099 Unchecked 5
28603988 10.1021/acs.jmedchem.7b00099 Raji 1
28530833 10.1021/acs.jmedchem.6b01444 Unchecked 1

Data from ChEMBL 36 via Core Engine