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Compound Detail

CHEMBL469320

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NCCNc1c2c(c(NCCN)c3sccc13)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL469320
Phase Preclinical
Structure Type MOL
InChI Key UFTNKKBUZZUMBK-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
2.42
ALogP
7
HBA
4
HBD
110.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20N4O2S
MW 380.47
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.45

Activity Summary

IC50 5 meas. best 6.05
Kd 5 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.08 6.706 83.0 5
PANC-1
CHEMBL614139
 IC50 6.05 6.05 900.0 1
MDA-MB-231
CHEMBL400
 IC50 5.92 5.92 1200.0 1
K562
CHEMBL385
 IC50 5.82 5.82 1500.0 1
Unchecked
CHEMBL612545
 IC50 5.62 5.62 2400.0 1
HCT-116
CHEMBL394
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 83.0 nM 7.08 Binding affinity to human KRAS utr-4 G-quadruplex RNA by fluorescence titration ... 29140695
Unchecked Kd = 91.0 nM 7.04 Binding affinity to human KRAS utr-1 G-quadruplex RNA by fluorescence titration ... 29140695
Unchecked Kd = 278.0 nM 6.56 Binding affinity to human KRAS promoter G-quadruplex DNA by fluorescence titrati... 29140695
Unchecked Kd = 294.0 nM 6.53 Binding affinity to human KRAS utr-z G-quadruplex RNA by fluorescence titration ... 29140695
Unchecked Kd = 482.0 nM 6.32 Binding affinity to WC RNA hairpin (unknown origin) by fluorescence titration me... 29140695
PANC-1 IC50 = 900.0 nM 6.05 Inhibition of metabolic activity in human PANC1 cells after 72 hrs by resazurin ... 29140695
MDA-MB-231 IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 38387333
K562 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human K562 cells by MTT assay 38387333
Unchecked IC50 = 2400.0 nM 5.62 Cytotoxicity against hFB-hTERT6 cells by MTT assay 38387333
HCT-116 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human HCT-116 cells by MTT assay 38387333

Literature References

PubMed DOI Target Context # Activities
29140695 10.1021/acs.jmedchem.7b00622 Unchecked 13
29140695 10.1021/acs.jmedchem.7b00622 PANC-1 4
38387333 10.1016/j.ejmech.2024.116222 ADMET 3
19208482 10.1016/j.bmc.2009.01.047 K562 1
29140695 10.1021/acs.jmedchem.7b00622 ADMET 1
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

Data from ChEMBL 36 via Core Engine