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Compound Detail

CHEMBL5563142

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C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(/C=C2\Sc3ccccc3N2CCCN2CCOCC2)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563142
Phase Preclinical
Structure Type MOL
InChI Key PUQCQAZOODZRPR-FALOATFPSA-N
Parent Compound CHEMBL6069975
Active Moiety CHEMBL6069975
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

559.8
MW (Da)
6.95
ALogP
4
HBA
1
HBD
35.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H35IN4OS
MW 686.66
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -0.77

Activity Summary

IC50 8 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.39 5.39 4100.0 1
PC-3
CHEMBL390
 IC50 5.32 5.32 4800.0 1
A549
CHEMBL392
 IC50 5.3 5.3 5000.0 1
HepG2
CHEMBL395
 IC50 5.28 5.28 5200.0 1
MDA-MB-231
CHEMBL400
 IC50 5.19 5.19 6400.0 1
HK-2
CHEMBL4296428
 IC50 5.02 5.02 9500.0 1
U2OS
CHEMBL615023
 IC50 4.83 4.83 14800.0 1
HUVEC
CHEMBL613979
 IC50 4.78 4.78 16600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 4100.0 nM 5.39 Cytotoxicity against telomerase-positive human HeLa cells assessed as inhibition... 38987863
PC-3 IC50 = 4800.0 nM 5.32 Cytotoxicity against telomerase-positive human PC-3 cells assessed as inhibition... 38987863
A549 IC50 = 5000.0 nM 5.3 Cytotoxicity against telomerase-positive human A549 cells assessed as inhibition... 38987863
HepG2 IC50 = 5200.0 nM 5.28 Cytotoxicity against telomerase-positive human HepG2 cells assessed as inhibitio... 38987863
MDA-MB-231 IC50 = 6400.0 nM 5.19 Cytotoxicity against telomerase-positive human MDA-MB-231 cells assessed as inhi... 38987863
HK-2 IC50 = 9500.0 nM 5.02 Cytotoxicity against human HK-2 cells assessed as inhibition of cell growth incu... 38987863
U2OS IC50 = 14800.0 nM 4.83 Cytotoxicity against alternative lengthening of telomere-positive human U2OS cel... 38987863
HUVEC IC50 = 16600.0 nM 4.78 Cytotoxicity against HUVEC cells assessed as inhibition of cell growth incubated... 38987863

Literature References

PubMed DOI Target Context # Activities
38987863 10.1021/acs.jmedchem.4c01255 HepG2 1
38987863 10.1021/acs.jmedchem.4c01255 PC-3 1
38987863 10.1021/acs.jmedchem.4c01255 HeLa 1
38987863 10.1021/acs.jmedchem.4c01255 A549 1
38987863 10.1021/acs.jmedchem.4c01255 MDA-MB-231 1
38987863 10.1021/acs.jmedchem.4c01255 U2OS 1
38987863 10.1021/acs.jmedchem.4c01255 HK-2 1
38987863 10.1021/acs.jmedchem.4c01255 HUVEC 1

Data from ChEMBL 36 via Core Engine