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Compound Detail

CHEMBL491432

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CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccc(F)cc12.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491432
Phase Preclinical
Structure Type MOL
InChI Key NPKBKAKJASEKRS-UHFFFAOYSA-N
Parent Compound CHEMBL1187140
Active Moiety CHEMBL1187140
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
3.80
ALogP
2
HBA
2
HBD
34.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24FIN4
MW 478.35
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.52

Activity Summary

IC50 7 meas. best 7.97
Kd 2 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.97 7.97 10.8 1
Nucleic Acid
CHEMBL345
 Kd 7.5 7.035 31.8 2
Telomerase reverse transcriptase
CHEMBL2916
 IC50 6.51 6.51 310.0 1
Nucleic Acid
CHEMBL345
 IC50 5.96 5.335 1110.0 2
HL-60
CHEMBL383
 IC50 5.92 5.92 1210.0 1
CA46
CHEMBL612566
 IC50 5.87 5.87 1360.0 1
Unchecked
CHEMBL612545
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 10.8 nM 7.97 Antiproliferative activity against human K562 cells assessed as cell growth inhi... 34710743
Nucleic Acid Kd = 31.8 nM 7.5 Binding affinity to Bcl-2 promoter quadruplex DNA by surface plasmon resonance a... 20481493
Nucleic Acid Kd = 269.0 nM 6.57 Binding affinity to Bcl-2 promoter duplex DNA by surface plasmon resonance assay 20481493
Telomerase reverse transcriptase IC50 = 310.0 nM 6.51 Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat ampl... 18821749
Nucleic Acid IC50 = 1110.0 nM 5.96 Binding affinity to single-strand oligonucleotide Pu39 assessed as formation of ... 20481493
HL-60 IC50 = 1210.0 nM 5.92 Cytotoxicity against human HL60 cell after 48 hrs by MTT assay 18821749
CA46 IC50 = 1360.0 nM 5.87 Cytotoxicity against human CA46 cell after 48 hrs by MTT assay 18821749
Unchecked IC50 = 8000.0 nM 5.1 Inhibition of amplification of synthetic HTG21 telomere assessed as G-quadruplex... 18821749
Nucleic Acid IC50 = 19700.0 nM 4.71 Binding affinity to single-strand oligonucleotide MutPu39 assessed as formation ... 20481493

Literature References

PubMed DOI Target Context # Activities
20481493 10.1021/jm100445e HL-60 11
20481493 10.1021/jm100445e Nucleic Acid 10
18821749 10.1021/jm800497p HL-60 6
18821749 10.1021/jm800497p Unchecked 5
18821749 10.1021/jm800497p CA46 5
28530833 10.1021/acs.jmedchem.6b01444 Unchecked 3
18821749 10.1021/jm800497p Telomerase reverse transcriptase 1
34710743 10.1016/j.ejmech.2021.113938 K562 1

Data from ChEMBL 36 via Core Engine