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Compound Detail

CHEMBL336434

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CN(C)c1ccc(Nc2c3ccc(NC(=O)CCN4CCCC4)cc3nc3cc(NC(=O)CCN4CCCC4)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336434
Phase Preclinical
Structure Type MOL
InChI Key RKPYSYRMIXRZJT-UHFFFAOYSA-N
16
Targets
38
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

593.8
MW (Da)
6.05
ALogP
7
HBA
3
HBD
92.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H43N7O2
MW 593.78
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.05

Activity Summary

IC50 31 meas. best 7.35
EC50 7 meas. best 6.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Telomerase reverse transcriptase
CHEMBL2916
 IC50 7.35 6.7375 45.0 8
Telomerase reverse transcriptase
CHEMBL2916
 EC50 6.95 6.592 113.0 5
Unchecked
CHEMBL612545
 EC50 5.75 5.235 1800.0 2
MCF7
CHEMBL387
 IC50 5.66 5.63 2200.0 4
DU-145
CHEMBL613508
 IC50 5.64 5.64 2300.0 1
HGC-27
CHEMBL1075463
 IC50 5.64 5.61 2300.0 2
A549
CHEMBL392
 IC50 5.62 5.62 2400.0 2
HT-29
CHEMBL384
 IC50 5.57 5.57 2700.0 2
HeLa
CHEMBL399
 IC50 5.28 5.28 5250.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.26 5.26 5510.0 1
MRC5
CHEMBL614181
 IC50 5.08 5.08 8300.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.01 5.01 9700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 4.9 10000.0 2
ADMET
CHEMBL612558
 IC50 4.97 4.97 10700.0 1
Leishmania major
CHEMBL612879
 IC50 4.89 4.89 12730.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.32 4.315 47500.0 2
Protection of telomeres protein 1
CHEMBL5908
 IC50 4.2 4.2 63000.0 1

Pharmacokinetic Data

Parameter Value Units Species
KA 31.0 10'6/M Homo sapiens
KA 0.5 10'6/M -

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 HEK293T cells treated before telomer... 17954919
Telomerase reverse transcriptase IC50 = 65.0 nM 7.19 Inhibition of human telomerase expressed in HEK293T cells treated after telomera... 17954919
Telomerase reverse transcriptase IC50 = 90.0 nM 7.05 Inhibition of human telomerase in A549 cells by TRAP assay 19467742
Telomerase reverse transcriptase IC50 = 95.0 nM 7.02 Inhibition of telomerase (unknown origin) 34052677
Telomerase reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of telomerase in human A2780 cells by TRAP assay 19726112
Telomerase reverse transcriptase EC50 = 113.0 nM 6.95 Inhibition of telomerase activity from human A2780 cells 16420044
Telomerase reverse transcriptase EC50 = 113.0 nM 6.95 Effective concentration against telomerase by TRAP 15261300
Telomerase reverse transcriptase EC50 = 115.0 nM 6.94 Inhibitory activity against human telomerase 14521409
Telomerase reverse transcriptase IC50 = 115.0 nM 6.94 Inhibition of human telomerase incubated for 20 mins by TRAP assay 36669398
Telomerase reverse transcriptase EC50 = 120.0 nM 6.92 Inhibition of human telomerase by TRAP assay 17276687
Telomerase reverse transcriptase IC50 = 830.0 nM 6.08 Inhibition of human telomerase expressed in HEK293T cells in presence of primer ... 17954919
Unchecked EC50 = 1800.0 nM 5.75 Inhibition of human G-quadruplex [TTAGGG]4 DNA templet extension assessed as inc... 19201200
MCF7 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 19469547
MCF7 IC50 = 2200.0 nM 5.66 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 29724653
DU-145 IC50 = 2300.0 nM 5.64 Growth inhibition of human DU145 cells by SRB assay 17276687
HGC-27 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human HGC27 cells after 96 hrs by SRB assay 29724653
A549 IC50 = 2420.0 nM 5.62 Growth inhibition of human A549 cells by SRB assay 17276687
A549 IC50 = 2400.0 nM 5.62 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 19053833
MCF7 IC50 = 2530.0 nM 5.6 Growth inhibition of human MCF7 cells by SRB assay 17276687
MCF7 IC50 = 2500.0 nM 5.6 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 19053833

Literature References

PubMed DOI Target Context # Activities
23865750 10.1021/jm400914r Unchecked 21
19053833 10.1021/jm801245v Unchecked 10
38008337 10.1016/j.bmcl.2023.129568 quadruplex DNA 9
19201200 10.1016/j.bmc.2009.01.015 Unchecked 7
17954919 10.1073/pnas.0707365104 Telomerase reverse transcriptase 6
38971047 10.1016/j.ejmech.2024.116641 ADMET 4
19469547 10.1021/jm900424a Nucleic Acid 4
38971047 10.1016/j.ejmech.2024.116641 Trypanosoma cruzi 4
29724653 10.1016/j.bmc.2018.04.050 Unchecked 4
19467742 10.1016/j.ejmech.2009.04.021 Nucleic Acid 4
29724653 10.1016/j.bmc.2018.04.050 quadruplex DNA 4
32142285 10.1021/acs.jmedchem.9b01866 quadruplex DNA 3
29323491 10.1021/acs.jmedchem.7b01672 Unchecked 3
29259737 10.1021/acsmedchemlett.7b00289 quadruplex DNA 2
23865750 10.1021/jm400914r Human immunodeficiency virus 1 2
19469547 10.1021/jm900424a Mast/stem cell growth factor receptor Kit 2
22421021 10.1016/j.bmcl.2012.02.020 Nucleic Acid 2
29259737 10.1021/acsmedchemlett.7b00289 dsDNA 2
19053833 10.1021/jm801245v A549 2
14521409 10.1021/jm0308693 Homo sapiens 2

Data from ChEMBL 36 via Core Engine