Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2170855

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[n+]1ccc(-c2c3nc(c(-c4cc[n+](C)cc4)c4ccc([nH]4)c(-c4cc[n+](C)cc4)c4nc(c(-c5cc[n+](C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170855
Phase Preclinical
Structure Type MOL
InChI Key AKZFRMNXBLFDNN-GVHKZQBISA-K
Parent Compound CHEMBL65606
Active Moiety CHEMBL65606
6
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

678.8
MW (Da)
6.62
ALogP
2
HBA
2
HBD
72.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C72H66N8O12S4
MW 1363.63
Aromatic Rings 7
Heavy Atoms 52
NP-Likeness 0.07

Activity Summary

IC50 9 meas. best 7.22
Kd 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Telomerase reverse transcriptase
CHEMBL2916
 IC50 7.22 6.7467 60.0 3
Unchecked
CHEMBL612545
 Kd 7.16 7.16 70.0 2
ScN2a
CHEMBL613872
 IC50 6.89 6.89 130.0 1
Unchecked
CHEMBL612545
 IC50 6.85 6.8233 140.0 3
quadruplex DNA
CHEMBL3832742
 Kd 6.83 6.83 147.9 1
A549
CHEMBL392
 IC50 6.52 6.52 300.0 1
Leishmania major
CHEMBL612879
 IC50 4.68 4.68 20820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Telomerase reverse transcriptase IC50 = 60.0 nM 7.22 Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3'... 22413845
Unchecked Kd = 70.0 nM 7.16 Binding affinity to human ACC1 promoter1 G-quadraduplex DNA 27058681
Unchecked Kd = 70.0 nM 7.16 Binding affinity to human ACC1 promoter2 G-quadraduplex DNA 27058681
ScN2a IC50 = 130.0 nM 6.89 Inhibition of PrP-res formation in mouse ScN2a cells relative to control 16987659
Unchecked IC50 = 140.0 nM 6.85 Inhibition of tetrahymena telomerase using 3'-ACT TCG TAG AGC AGA TTG-5' as subs... 22413845
Telomerase reverse transcriptase IC50 = 147.0 nM 6.83 Inhibition of telomerase in human HeLa cells using 5'-AAT CCG TCG AGC AGA GTT-3'... 22413845
quadruplex DNA Kd = 147.9 nM 6.83 Binding affinity to TTRG3 G-quadruplex (unknown origin) assessed as dissociation... 38008337
Unchecked IC50 = 150.0 nM 6.82 Inhibition of Thermus aquaticus DNA polymerase using 5'-AAT CCG TCG AGC AGA GTT-... 22413845
Unchecked IC50 = 160.0 nM 6.8 Inhibition of PrP-res formation in prion Fukuoka1 strain infected mouse N2a#58 c... 16987659
A549 IC50 = 300.0 nM 6.52 Photodynamic cytotoxicity against human A549 cells assessed as cell growth inhib... 35050607
Telomerase reverse transcriptase IC50 = 650.0 nM 6.19 Inhibition of telomerase (unknown origin) 36669398
Leishmania major IC50 = 20820.0 nM 4.68 Antileishmanial activity against Leishmania major MHOM/IL/80/Friedlin promastigo... 29323491

Literature References

PubMed DOI Target Context # Activities
27058681 10.1021/acs.jmedchem.6b00453 Unchecked 16
29459277 10.1016/j.ejmech.2018.01.091 quadruplex DNA 12
27132164 10.1016/j.ejmech.2016.04.030 Unchecked 11
38008337 10.1016/j.bmcl.2023.129568 quadruplex DNA 10
23865750 10.1021/jm400914r Unchecked 8
22413845 10.1021/jm201191d Unchecked 3
22413845 10.1021/jm201191d Telomerase reverse transcriptase 3
27132164 10.1016/j.ejmech.2016.04.030 Telomerase reverse transcriptase 3
27132164 10.1016/j.ejmech.2016.04.030 NON-PROTEIN TARGET 2
31096157 10.1016/j.ejmech.2019.04.057 Pseudomonas aeruginosa 2
35050607 10.1021/acs.jmedchem.1c01953 A549 2
38295687 10.1016/j.ejmech.2024.116156 RNA 2
27132164 10.1016/j.ejmech.2016.04.030 ADMET 2
38008337 10.1016/j.bmcl.2023.129568 HepG2 2
29323491 10.1021/acs.jmedchem.7b01672 Leishmania major 1
29323491 10.1021/acs.jmedchem.7b01672 Trypanosoma brucei brucei 1
27132164 10.1016/j.ejmech.2016.04.030 MDA-MB-231 1
29323491 10.1021/acs.jmedchem.7b01672 MRC5 1
26569024 10.1021/acs.jmedchem.5b01129 Staphylococcus aureus 1
22413845 10.1021/jm201191d Nucleic Acid 1

Data from ChEMBL 36 via Core Engine