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Compound Detail

CHEMBL4284882

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N=C(N)NCCCNC(=O)c1cc2c(NCCCCN)c3c(c(NCCCCN)c2s1)C(=O)c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284882
Phase Preclinical
Structure Type MOL
InChI Key LQXXVWBJGJOGEO-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
2.58
ALogP
9
HBA
8
HBD
201.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H38N8O3S
MW 578.74
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.28

Activity Summary

IC50 3 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.96 4.96 11000.0 1
L1210
CHEMBL386
 IC50 4.92 4.92 12000.0 1
CCRF-CEM
CHEMBL382
 IC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 11000.0 nM 4.96 Antiproliferative activity in human HeLa cells after 72 hrs by MTT assay 30268824
L1210 IC50 = 12000.0 nM 4.92 Antiproliferative activity in mouse L1210 cells after 48 hrs by MTT assay 30268824
CCRF-CEM IC50 = 16000.0 nM 4.8 Antiproliferative activity in human CEM cells after 72 hrs by MTT assay 30268824

Literature References

PubMed DOI Target Context # Activities
30268824 10.1016/j.ejmech.2018.09.054 quadruplex DNA 3
30268824 10.1016/j.ejmech.2018.09.054 Unchecked 2
30268824 10.1016/j.ejmech.2018.09.054 L1210 1
30268824 10.1016/j.ejmech.2018.09.054 CCRF-CEM 1
30268824 10.1016/j.ejmech.2018.09.054 HeLa 1

Data from ChEMBL 36 via Core Engine