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Compound Detail

CHEMBL5571545

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CCN(CC)CCCN1/C(=C/c2cc(/C=C/c3c[nH]c4ccccc34)[n+](C)c3ccccc23)Sc2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5571545
Phase Preclinical
Structure Type MOL
InChI Key BUNGSPJOSFDQDT-NJEFOQKPSA-N
Parent Compound CHEMBL6070294
Active Moiety CHEMBL6070294
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

545.8
MW (Da)
7.96
ALogP
3
HBA
1
HBD
26.1
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H37IN4S
MW 672.68
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.64

Activity Summary

IC50 8 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.72 5.72 1900.0 1
MDA-MB-231
CHEMBL400
 IC50 5.68 5.68 2100.0 1
A549
CHEMBL392
 IC50 5.64 5.64 2300.0 1
HK-2
CHEMBL4296428
 IC50 5.34 5.34 4600.0 1
HepG2
CHEMBL395
 IC50 5.33 5.33 4700.0 1
PC-3
CHEMBL390
 IC50 5.27 5.27 5400.0 1
U2OS
CHEMBL615023
 IC50 5.03 5.03 9400.0 1
HUVEC
CHEMBL613979
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1900.0 nM 5.72 Cytotoxicity against telomerase-positive human HeLa cells assessed as inhibition... 38987863
MDA-MB-231 IC50 = 2100.0 nM 5.68 Cytotoxicity against telomerase-positive human MDA-MB-231 cells assessed as inhi... 38987863
A549 IC50 = 2300.0 nM 5.64 Cytotoxicity against telomerase-positive human A549 cells assessed as inhibition... 38987863
HK-2 IC50 = 4600.0 nM 5.34 Cytotoxicity against human HK-2 cells assessed as inhibition of cell growth incu... 38987863
HepG2 IC50 = 4700.0 nM 5.33 Cytotoxicity against telomerase-positive human HepG2 cells assessed as inhibitio... 38987863
PC-3 IC50 = 5400.0 nM 5.27 Cytotoxicity against telomerase-positive human PC-3 cells assessed as inhibition... 38987863
U2OS IC50 = 9400.0 nM 5.03 Cytotoxicity against alternative lengthening of telomere-positive human U2OS cel... 38987863
HUVEC IC50 = 14500.0 nM 4.84 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