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Compound Detail

CHEMBL359594

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O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1CCN1CCCCC1)c64)C(=O)N(CCN1CCCCC1)C5=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL359594
Phase Preclinical
Structure Type MOL
InChI Key GEJMGGZVFDIQCA-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

612.7
MW (Da)
5.90
ALogP
6
HBA
0
HBD
81.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H36N4O4
MW 612.73
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -0.33

Activity Summary

IC50 5 meas. best 6.7
Kd 5 meas. best 8.47
EC50 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.47 8.086 3.4 5
Telomerase reverse transcriptase
CHEMBL2916
 IC50 6.7 6.7 200.0 1
Unchecked
CHEMBL612545
 IC50 5.85 5.85 1400.0 1
DNA polymerase I, thermostable
CHEMBL3564
 IC50 5.3 5.3 5000.0 1
HT-29
CHEMBL384
 IC50 5.04 5.04 9020.0 1
A549
CHEMBL392
 IC50 4.28 4.28 52400.0 1
Unchecked
CHEMBL612545
 EC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 3.4 nM 8.47 Binding affinity to 32 base containing human telomeric repeat G-rich ssDNA by fl... 17079147
Unchecked Kd = 5.5 nM 8.26 Binding affinity to human nuclease hypersensitive region of c-MYC gene NHE-27 by... 17079147
Unchecked Kd = 6.6 nM 8.18 Binding affinity to human double stranded nuclease hypersensitive region of c-MY... 17079147
Unchecked Kd = 10.0 nM 8.0 Binding affinity to 32 base containing complementary human telomeric repeat C-ri... 17079147
Unchecked Kd = 30.0 nM 7.52 Binding affinity to double stranded human telomeric repeat by fluorescence quenc... 17079147
Telomerase reverse transcriptase IC50 = 200.0 nM 6.7 Inhibition of telomerase in JR8 cell extract by TRAP assay 17035038
Unchecked IC50 = 1400.0 nM 5.85 Binding affinity to TSG4 primer DNA (unknown origin) assessed as inhibition of t... 23321015
DNA polymerase I, thermostable IC50 = 5000.0 nM 5.3 Inhibition of Taq polymerase 17035038
HT-29 IC50 = 9020.0 nM 5.04 Cytotoxicity against human HT29 cells by MTT assay 17035038
A549 IC50 = 52400.0 nM 4.28 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 22104143
Unchecked EC50 = 90000.0 nM 4.05 Binding affinity to 2GGG sequence of human telomeric DNA assessed as intramolecu... 18819816

Literature References

PubMed DOI Target Context # Activities
18819816 10.1016/j.bmc.2008.08.068 Unchecked 24
23321015 10.1016/j.bmc.2012.12.020 Unchecked 14
23321015 10.1016/j.bmc.2012.12.020 A549 11
17079147 10.1016/j.bmc.2006.09.075 Unchecked 10
22104143 10.1016/j.bmcl.2011.10.089 Nucleic Acid 9
23865750 10.1021/jm400914r Unchecked 6
22104143 10.1016/j.bmcl.2011.10.089 A549 4
22104143 10.1016/j.bmcl.2011.10.089 No relevant target 3
15603964 10.1016/j.bmcl.2004.10.061 Telomerase reverse transcriptase 1
17035038 10.1016/j.bmc.2006.09.029 DNA polymerase I, thermostable 1
17035038 10.1016/j.bmc.2006.09.029 NCI-H460 1
17035038 10.1016/j.bmc.2006.09.029 HT-29 1
17035038 10.1016/j.bmc.2006.09.029 Telomerase reverse transcriptase 1
17035038 10.1016/j.bmc.2006.09.029 Unchecked 1
18819816 10.1016/j.bmc.2008.08.068 Nucleic Acid 1
31071547 10.1016/j.ejmech.2019.04.041 Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine