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Compound Detail

CHEMBL409247

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C[n+]1cc(NC(=O)c2cccc(C(=O)Nc3cc4ccccc4[n+](C)c3)n2)cc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL409247
Phase Preclinical
Structure Type MOL
InChI Key KPOOEJJPTYXNTN-UHFFFAOYSA-P
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
3.54
ALogP
3
HBA
2
HBD
78.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23N5O2+2
MW 449.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.46

Activity Summary

IC50 8 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Telomerase reverse transcriptase
CHEMBL2916
 IC50 7.35 6.432 45.0 5
PC-3
CHEMBL390
 IC50 5.6 5.6 2500.0 1
HeLa
CHEMBL399
 IC50 5.07 5.07 8500.0 1
HFF-1
CHEMBL4296427
 IC50 4.51 4.51 30600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Telomerase reverse transcriptase IC50 = 45.0 nM 7.35 Inhibition of human telomerase expressed in in HEK293T cells in presence of prim... 17954919
Telomerase reverse transcriptase IC50 = 52.0 nM 7.28 Inhibition of human telomerase expressed in HEK293T cells treated before telomer... 17954919
Telomerase reverse transcriptase IC50 = 63.0 nM 7.2 Inhibition of human telomerase expressed in HEK293T cells treated after telomera... 17954919
PC-3 IC50 = 2500.0 nM 5.6 Anti-tumor activity against human PC-3 cells incubated for 72 hrs by MTT assay 38215623
Telomerase reverse transcriptase IC50 = 5600.0 nM 5.25 Inhibition of human telomerase expressed in HEK293T cells in presence of primer ... 17954919
Telomerase reverse transcriptase IC50 = 8400.0 nM 5.08 Inhibition of human telomerase expressed in HEK293T cells in presence of primer ... 17954919
HeLa IC50 = 8500.0 nM 5.07 Anti-tumor activity against human HeLa cells incubated for 72 hrs by MTT assay 38215623
HFF-1 IC50 = 30600.0 nM 4.51 Cytotoxicity against against human HFF-1 cells incubated for 72 hrs by MTT assay 38215623

Literature References

PubMed DOI Target Context # Activities
17954919 10.1073/pnas.0707365104 Telomerase reverse transcriptase 7
38215623 10.1016/j.bmc.2023.117563 HeLa 5
38215623 10.1016/j.bmc.2023.117563 PC-3 1
38215623 10.1016/j.bmc.2023.117563 HT-29 1
38215623 10.1016/j.bmc.2023.117563 HFF-1 1
38215623 10.1016/j.bmc.2023.117563 ADMET 1

Data from ChEMBL 36 via Core Engine