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Compound Detail

CHEMBL2178559

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CN(C)CCCn1c2ccccc2c2nc3ccccc3c(N3CCN(CCN(C)C)CC3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2178559
Phase Preclinical
Structure Type MOL
InChI Key UJEVJWJEDMTZDM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.98
ALogP
6
HBA
0
HBD
30.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N6
MW 458.65
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CA46
CHEMBL612566
 IC50 5.55 5.55 2800.0 1
Raji
CHEMBL614628
 IC50 5.51 5.51 3100.0 2
HCT-116
CHEMBL394
 IC50 5.47 5.15 3400.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CA46 IC50 = 2800.0 nM 5.55 Cytotoxicity against human CA46 cells after 24 hrs by MTS assay 22691117
Raji IC50 = 3100.0 nM 5.51 Cytotoxicity against human Raji cells after 96 hrs by MTS assay 22691117
Raji IC50 = 3100.0 nM 5.51 Cytotoxicity against human Raji cells assessed as cell viability by MTS assay 35716866
HCT-116 IC50 = 3400.0 nM 5.47 Cytotoxicity against human HCT116 cells after 96 hrs by MTS assay 22691117
HCT-116 IC50 = 3400.0 nM 5.47 Cytotoxicity against human HCT-116 cells assessed as cell viability by MTS assay 35716866
HCT-116 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HCT116 cells after 24 hrs by MTS assay 22691117

Literature References

PubMed DOI Target Context # Activities
22691117 10.1021/jm300282c Nucleic Acid 19
22691117 10.1021/jm300282c HCT-116 3
22691117 10.1021/jm300282c CA46 1
22691117 10.1021/jm300282c Raji 1
35716866 10.1016/j.bmcl.2022.128862 quadruplex DNA 1
35716866 10.1016/j.bmcl.2022.128862 HCT-116 1
35716866 10.1016/j.bmcl.2022.128862 Raji 1
35716866 10.1016/j.bmcl.2022.128862 Unchecked 1

Data from ChEMBL 36 via Core Engine