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Compound Detail

CHEMBL2403110

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CNCCCCNCCCCNCc1ccc(CNCCCCNCCCCNC)c2ccccc12.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403110
Phase Preclinical
Structure Type MOL
InChI Key RYCSDJTUUZBBTK-UHFFFAOYSA-N
Parent Compound CHEMBL3039731
Active Moiety CHEMBL3039731
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

498.8
MW (Da)
3.76
ALogP
6
HBA
6
HBD
72.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
24
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H55ClN6
MW 535.27
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.08

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.85 7.3413 14.0 8
ADMET
CHEMBL612558
 IC50 6.09 6.09 820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Induction of polyamine transport system-mediated compound uptake in human MALME-... 23841465
Unchecked IC50 = 29.5 nM 7.53 Induction of polyamine transport system-mediated compound uptake in mouse CT26.C... 23841465
Unchecked IC50 = 39.0 nM 7.41 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
Unchecked IC50 = 44.0 nM 7.36 Induction of polyamine transport system-mediated compound uptake in CHO cells af... 23841465
Unchecked IC50 = 46.4 nM 7.33 Induction of polyamine transport system-mediated compound uptake in mouse ID8 ce... 23841465
Unchecked IC50 = 57.6 nM 7.24 Induction of polyamine transport system-mediated compound uptake in mouse 4T1 ce... 23841465
Unchecked IC50 = 74.7 nM 7.13 Induction of polyamine transport system-mediated compound uptake in mouse B16F10... 23841465
Unchecked IC50 = 130.8 nM 6.88 Induction of polyamine transport system-mediated compound uptake in mouse PanO2 ... 23841465
ADMET IC50 = 820.0 nM 6.09 Cytotoxicity against human MALME-3 cells after 96 hrs by MTS assay in presence o... 23841465

Literature References

PubMed DOI Target Context # Activities
23841465 10.1021/jm400496a Unchecked 13
23841465 10.1021/jm400496a ADMET 5
23841465 10.1021/jm400496a Malme-3M 3
23841465 10.1021/jm400496a CHO-MG 2
23841465 10.1021/jm400496a UACC-257 1
23841465 10.1021/jm400496a T47D 1

Data from ChEMBL 36 via Core Engine