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Compound Detail

CHEMBL5563694

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CN(C)CCNc1c2c(c(NCCN(C)C)c3nsnc13)C(=O)c1ccccc1C2=O.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563694
Phase Preclinical
Structure Type MOL
InChI Key ZFZVBHJCMIFBPC-UHFFFAOYSA-N
Parent Compound CHEMBL6069323
Active Moiety CHEMBL6069323
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
2.41
ALogP
9
HBA
2
HBD
90.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28Cl2N6O2S
MW 511.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.60

Activity Summary

Kd 9 meas. best 6.7
IC50 4 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
quadruplex DNA
CHEMBL3832742
 Kd 6.7 6.2713 200.0 8
DNA
CHEMBL4649922
 Kd 6.52 6.52 300.0 1
K562
CHEMBL385
 IC50 5.62 5.62 2400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.6 5.6 2500.0 1
HCT-116
CHEMBL394
 IC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
quadruplex DNA Kd = 200.0 nM 6.7 Binding affinity to FAM/BHQ-labeled c-MYC G4 DNA (unknown origin) by FRET assay 38387333
DNA Kd = 300.0 nM 6.52 Binding affinity to FAM/BHQ-labeled hairpin DNA (unknown origin) by FRET assay 38387333
quadruplex DNA Kd = 400.0 nM 6.4 Binding affinity to FAM/BHQ-labeled 22CTA G4 DNA (unknown origin) by FRET assay 38387333
quadruplex DNA Kd = 400.0 nM 6.4 Binding affinity to HEX-labeled c-MYC G4 DNA (unknown origin) incubated for 15 m... 38387333
quadruplex DNA Kd = 500.0 nM 6.3 Binding affinity to HEX-labeled hairpin G4 DNA (unknown origin) incubated for 15... 38387333
quadruplex DNA Kd = 600.0 nM 6.22 Binding affinity to HEX-labeled 22CTA G4 DNA (unknown origin) incubated for 15 m... 38387333
quadruplex DNA Kd = 700.0 nM 6.16 Binding affinity to c-MYC G4 DNA (unknown origin) by spectrofluorometer analysis 38387333
quadruplex DNA Kd = 800.0 nM 6.1 Binding affinity to FAM/BHQ-labeled 22A5 G4 DNA (unknown origin) by FRET assay 38387333
quadruplex DNA Kd = 1300.0 nM 5.89 Binding affinity to HEX-labeled 22A5 G4 DNA (unknown origin) incubated for 15 mi... 38387333
K562 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human K562 cells by MTT assay 38387333
MDA-MB-231 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 38387333
HCT-116 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human HCT-116 cells by MTT assay 38387333
Unchecked IC50 = 4800.0 nM 5.32 Cytotoxicity against hFB-hTERT6 cells by MTT assay 38387333

Literature References

PubMed DOI Target Context # Activities
38387333 10.1016/j.ejmech.2024.116222 quadruplex DNA 8
38387333 10.1016/j.ejmech.2024.116222 ADMET 3
38387333 10.1016/j.ejmech.2024.116222 K562 1
38387333 10.1016/j.ejmech.2024.116222 HCT-116 1
38387333 10.1016/j.ejmech.2024.116222 MDA-MB-231 1
38387333 10.1016/j.ejmech.2024.116222 Unchecked 1
38387333 10.1016/j.ejmech.2024.116222 DNA 1

Data from ChEMBL 36 via Core Engine