Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5428173

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1oc2ncn(CCCN3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5428173
Phase Preclinical
Structure Type MOL
InChI Key FNJWUZKBMCSZGL-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

474.5
MW (Da)
1.47
ALogP
9
HBA
2
HBD
153.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26N6O5S
MW 474.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.95

Activity Summary

IC50 11 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNMT3A2/3L complex
CHEMBL3137291
 IC50 5.89 5.04 1300.0 2
HCT-116
CHEMBL394
 IC50 5.8 5.8 1600.0 1
U-937
CHEMBL612794
 IC50 5.46 5.46 3500.0 1
DU-145
CHEMBL613508
 IC50 5.39 5.39 4100.0 1
THP-1
CHEMBL614245
 IC50 5.38 5.38 4200.0 1
K562
CHEMBL385
 IC50 5.27 5.27 5400.0 1
A549
CHEMBL392
 IC50 5.07 5.07 8500.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 4.83 4.83 14900.0 1
DNA (cytosine-5)-methyltransferase 1
CHEMBL1993
 IC50 4.8 4.8 15900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNMT3A2/3L complex IC50 = 1300.0 nM 5.89 Inhibition of N-terminal His-tagged human DNMT3A (623 to 912 residues)/N-termina... 36029561
HCT-116 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36029561
U-937 IC50 = 3500.0 nM 5.46 Antiproliferative activity against human U-937 cells assessed as inhibition of c... 36029561
DU-145 IC50 = 4100.0 nM 5.39 Antiproliferative activity against human DU-145 cells assessed as inhibition of ... 36029561
THP-1 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human THP-1 cells assessed as inhibition of c... 36029561
K562 IC50 = 5400.0 nM 5.27 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 36029561
A549 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36029561
Histone-lysine N-methyltransferase EHMT2 IC50 = 14900.0 nM 4.83 Inhibition of N-terminal GST-tagged human G9a expressed in baculovirus infected ... 36029561
DNA (cytosine-5)-methyltransferase 1 IC50 = 15900.0 nM 4.8 Inhibition of N-terminal GST-tagged full-length recombinant human DNMT1 assessed... 36029561
DNMT3A2/3L complex IC50 = 64700.0 nM 4.19 Inhibition of N-terminal His-tagged human DNMT3B (564 to 853 residues)/N-termina... 36029561

Literature References

PubMed DOI Target Context # Activities
36029561 10.1016/j.ejmech.2022.114646 DNMT3A2/3L complex 4
36029561 10.1016/j.ejmech.2022.114646 Unchecked 3
36029561 10.1016/j.ejmech.2022.114646 THP-1 3
36029561 10.1016/j.ejmech.2022.114646 HCT-116 3
36029561 10.1016/j.ejmech.2022.114646 U-937 3
36029561 10.1016/j.ejmech.2022.114646 K562 3
36029561 10.1016/j.ejmech.2022.114646 A549 3
36029561 10.1016/j.ejmech.2022.114646 DU-145 3
36029561 10.1016/j.ejmech.2022.114646 DNA (cytosine-5)-methyltransferase 1 1
36029561 10.1016/j.ejmech.2022.114646 Histone-lysine N-methyltransferase EHMT2 1
36029561 10.1016/j.ejmech.2022.114646 PBMC 1

Data from ChEMBL 36 via Core Engine