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Compound Detail

CHEMBL5574988

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CC1CCN(CCCN2/C(=C/c3cc(/C=C/c4cc5ccccc5[nH]4)[n+](C)c4ccccc34)Sc3ccccc32)CC1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5574988
Phase Preclinical
Structure Type MOL
InChI Key TVOMBKRYQGWPEU-CRAZOOFGSA-N
Parent Compound CHEMBL6070275
Active Moiety CHEMBL6070275
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

571.8
MW (Da)
8.35
ALogP
3
HBA
1
HBD
26.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H39IN4S
MW 698.72
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.66

Activity Summary

IC50 8 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.6 5.6 2500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.58 5.58 2600.0 1
HeLa
CHEMBL399
 IC50 5.51 5.51 3100.0 1
A549
CHEMBL392
 IC50 5.37 5.37 4300.0 1
HepG2
CHEMBL395
 IC50 5.3 5.3 5000.0 1
U2OS
CHEMBL615023
 IC50 5.21 5.21 6200.0 1
HK-2
CHEMBL4296428
 IC50 5.2 5.2 6300.0 1
HUVEC
CHEMBL613979
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2500.0 nM 5.6 Cytotoxicity against telomerase-positive human PC-3 cells assessed as inhibition... 38987863
MDA-MB-231 IC50 = 2600.0 nM 5.58 Cytotoxicity against telomerase-positive human MDA-MB-231 cells assessed as inhi... 38987863
HeLa IC50 = 3100.0 nM 5.51 Cytotoxicity against telomerase-positive human HeLa cells assessed as inhibition... 38987863
A549 IC50 = 4300.0 nM 5.37 Cytotoxicity against telomerase-positive human A549 cells assessed as inhibition... 38987863
HepG2 IC50 = 5000.0 nM 5.3 Cytotoxicity against telomerase-positive human HepG2 cells assessed as inhibitio... 38987863
U2OS IC50 = 6200.0 nM 5.21 Cytotoxicity against alternative lengthening of telomere-positive human U2OS cel... 38987863
HK-2 IC50 = 6300.0 nM 5.2 Cytotoxicity against human HK-2 cells assessed as inhibition of cell growth incu... 38987863
HUVEC IC50 = 8000.0 nM 5.1 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