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Compound Detail

CHEMBL5573327

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C[n+]1c(/C=C/c2cc3ccccc3[nH]2)cc(/C=C2\Sc3ccccc3N2CCCN2CCC(C(F)(F)F)CC2)c2ccccc21.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5573327
Phase Preclinical
Structure Type MOL
InChI Key FWBONGDVTNIEMN-WBASNXEUSA-N
Parent Compound CHEMBL6069996
Active Moiety CHEMBL6069996
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

625.8
MW (Da)
8.89
ALogP
3
HBA
1
HBD
26.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H36F3IN4S
MW 752.69
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.74

Activity Summary

IC50 8 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.41 5.41 3900.0 1
HepG2
CHEMBL395
 IC50 5.33 5.33 4700.0 1
MDA-MB-231
CHEMBL400
 IC50 5.28 5.28 5300.0 1
HeLa
CHEMBL399
 IC50 5.26 5.26 5500.0 1
A549
CHEMBL392
 IC50 5.18 5.18 6600.0 1
U2OS
CHEMBL615023
 IC50 5.01 5.01 9800.0 1
HUVEC
CHEMBL613979
 IC50 4.92 4.92 12000.0 1
HK-2
CHEMBL4296428
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 3900.0 nM 5.41 Cytotoxicity against telomerase-positive human PC-3 cells assessed as inhibition... 38987863
HepG2 IC50 = 4700.0 nM 5.33 Cytotoxicity against telomerase-positive human HepG2 cells assessed as inhibitio... 38987863
MDA-MB-231 IC50 = 5300.0 nM 5.28 Cytotoxicity against telomerase-positive human MDA-MB-231 cells assessed as inhi... 38987863
HeLa IC50 = 5500.0 nM 5.26 Cytotoxicity against telomerase-positive human HeLa cells assessed as inhibition... 38987863
A549 IC50 = 6600.0 nM 5.18 Cytotoxicity against telomerase-positive human A549 cells assessed as inhibition... 38987863
U2OS IC50 = 9800.0 nM 5.01 Cytotoxicity against alternative lengthening of telomere-positive human U2OS cel... 38987863
HUVEC IC50 = 12000.0 nM 4.92 Cytotoxicity against HUVEC cells assessed as inhibition of cell growth incubated... 38987863
HK-2 IC50 = 14700.0 nM 4.83 Cytotoxicity against human HK-2 cells assessed as inhibition of cell growth incu... 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