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Compound Detail

CHEMBL219728

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CN(C)CCCNc1c2ccccc2nc2c1[nH]c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219728
Phase Preclinical
Structure Type MOL
InChI Key CTDCVGDSVHUYMA-UHFFFAOYSA-N
10
Targets
20
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.23
ALogP
3
HBA
2
HBD
44.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4
MW 318.42
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 17 meas. best 6.62
Kd 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 6.62 6.62 240.0 1
HL-60
CHEMBL383
 IC50 6.62 6.62 240.0 1
K562
CHEMBL385
 IC50 6.62 6.1 240.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.62 6.62 240.0 3
HeLa
CHEMBL399
 IC50 6.62 6.62 240.0 1
Bel-7402
CHEMBL614279
 IC50 6.62 6.62 240.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 6.4 6.33 400.0 4
Unchecked
CHEMBL612545
 IC50 6.36 6.36 440.0 1
SW-620
CHEMBL612262
 IC50 5.77 5.77 1700.0 1
Nucleic Acid
CHEMBL345
 IC50 5.75 5.675 1800.0 2
Unchecked
CHEMBL612545
 Kd 5.3 4.9867 5020.0 3

Pharmacokinetic Data

Parameter Value Units Species
Ka 1.79 10'4mol/L -
Ka 4.03 10'4mol/L -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 240.0 nM 6.62 Cytotoxicity in human HeLa cells by MTT assay 21774525
HL-60 IC50 = 240.0 nM 6.62 Cytotoxicity in human HL60 cells by MTT assay 21774525
K562 IC50 = 240.0 nM 6.62 Cytotoxicity in human K562 cells by MTT assay 21774525
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Cytotoxicity in human CNE2 cells by MTT assay 21774525
MGC-803 IC50 = 240.0 nM 6.62 Cytotoxicity in human MGC803 cells by MTT assay 21774525
Bel-7402 IC50 = 240.0 nM 6.62 Cytotoxicity in human Bel7402 cells by MTT assay 21774525
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Cytotoxicity in human SUNE1 cells by MTT assay 21774525
NON-PROTEIN TARGET IC50 = 240.0 nM 6.62 Cytotoxicity in human GLC82 cells by MTT assay 21774525
Telomerase reverse transcriptase IC50 = 400.0 nM 6.4 Inhibition of telomerase (unknown origin) 35716866
Telomerase reverse transcriptase IC50 = 440.0 nM 6.36 Inhibition of telomerase (unknown origin) by TRAP assay 23974014
Telomerase reverse transcriptase IC50 = 440.0 nM 6.36 Inhibition of telomerase derived from human K562 cell extract incubated for 30 m... 34710743
Unchecked IC50 = 440.0 nM 6.36 Inhibition of telomerase by TRAP assay 16279791
Telomerase reverse transcriptase IC50 = 630.0 nM 6.2 Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat ampl... 18821749
SW-620 IC50 = 1700.0 nM 5.77 Cytotoxicity against human SW-620 cells assessed as cell viability by MTT assay 35716866
Nucleic Acid IC50 = 1800.0 nM 5.75 Binding affinity to c-myc Pu27 DNA G-quadruplex by PCR stop assay 21774525
Nucleic Acid IC50 = 2500.0 nM 5.6 Binding affinity to G-quadruplex HTG21 by PCR stop assay 21774525
K562 IC50 = 2600.0 nM 5.58 Cytotoxicity against human K562 cells assessed as cell viability by MTT assay 35716866
Unchecked Kd = 5020.0 nM 5.3 Binding affinity to biotinylated duplex DNA (unknown origin) by surface plasmon ... 23454529
Unchecked Kd = 7800.0 nM 5.11 Binding affinity to 5'-FAM labeled c-Myc Pu27 G-quadruplex DNA (unknown origin) ... 28603988
Unchecked Kd = 28000.0 nM 4.55 Binding affinity to human biotinylated telomeric G-quadruplex 5'-d(GGG[TTAGGG]3)... 23454529

Literature References

PubMed DOI Target Context # Activities
21774525 10.1021/jm200062u Nucleic Acid 17
28603988 10.1021/acs.jmedchem.7b00099 Unchecked 8
23454529 10.1016/j.ejmech.2013.01.051 Unchecked 5
21774525 10.1021/jm200062u Ramos 4
21774525 10.1021/jm200062u NON-PROTEIN TARGET 3
29618208 10.1021/acs.jmedchem.7b01615 quadruplex DNA 3
22104971 10.1016/j.ejmech.2011.10.057 Nucleic Acid 3
17346034 10.1021/jm0610088 Unchecked 3
21774525 10.1021/jm200062u CA46 3
21774525 10.1021/jm200062u Telomerase reverse transcriptase 3
19354252 10.1021/jm801600m Nucleic Acid 3
18821749 10.1021/jm800497p Unchecked 2
29618208 10.1021/acs.jmedchem.7b01615 Unchecked 2
16279791 10.1021/jm050041b Unchecked 2
21774525 10.1021/jm200062u HeLa 1
21774525 10.1021/jm200062u HL-60 1
21774525 10.1021/jm200062u K562 1
34710743 10.1016/j.ejmech.2021.113938 Telomerase reverse transcriptase 1
21774525 10.1021/jm200062u Bel-7402 1
18821749 10.1021/jm800497p Telomerase reverse transcriptase 1

Data from ChEMBL 36 via Core Engine